Home > Compound List > Compound details
7617-76-7 molecular structure
click picture or here to close

(3-aminopropoxy)benzene

ChemBase ID: 250628
Molecular Formular: C9H13NO
Molecular Mass: 151.20562
Monoisotopic Mass: 151.09971404
SMILES and InChIs

SMILES:
NCCCOc1ccccc1
Canonical SMILES:
NCCCOc1ccccc1
InChI:
InChI=1S/C9H13NO/c10-7-4-8-11-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,10H2
InChIKey:
DXVQSHRBALIFBC-UHFFFAOYSA-N

Cite this record

CBID:250628 http://www.chembase.cn/molecule-250628.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3-aminopropoxy)benzene
IUPAC Traditional name
(3-aminopropoxy)benzene
Synonyms
3-phenoxypropan-1-amine
(3-phenoxypropyl)amine
CAS Number
7617-76-7
MDL Number
MFCD04038049
PubChem SID
164306538
PubChem CID
418237

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 418237 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.9377738  LogD (pH = 7.4) -1.3393922 
Log P 1.0785505  Molar Refractivity 45.3364 cm3
Polarizability 18.071589 Å3 Polar Surface Area 35.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.662 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle