4-(3-phenoxypropylamino)butanenitrile

C13H18N2O — CID 60696999

IUPAC4-(3-phenoxypropylamino)butanenitrile
SMILESN#CCCCNCCCOc1ccccc1
InChIInChI=1S/C13H18N2O/c14-9-4-5-10-15-11-6-12-16-13-7-2-1-3-8-13/h1-3,7-8,15H,4-6,10-12H2
InChIKeyCVBPRDWHASAKBH-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.35
Rot. Bonds8

About 4-(3-phenoxypropylamino)butanenitrile

4-(3-phenoxypropylamino)butanenitrile (PubChem CID 60696999) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 4-(3-phenoxypropylamino)butanenitrile.

Molecular Properties

Compound Name4-(3-phenoxypropylamino)butanenitrile
PubChem CID60696999
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name4-(3-phenoxypropylamino)butanenitrile
SMILESN#CCCCNCCCOc1ccccc1
InChIInChI=1S/C13H18N2O/c14-9-4-5-10-15-11-6-12-16-13-7-2-1-3-8-13/h1-3,7-8,15H,4-6,10-12H2
InChIKeyCVBPRDWHASAKBH-UHFFFAOYSA-N
XLogP2.35
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(3-phenoxypropylamino)pentanenitrile
CID 60697093
3-phenoxy-N-(3-phenoxypropyl)propan-1-amine;hydrochloride
CID 18793133
N-(3-cyanopropyl)-3-phenoxypropanamide
CID 62666822
N-(2-phenoxyethyl)-3-propan-2-yloxypropan-1-amine
CID 60691183
N'-(2-methylpropyl)-N-(3-phenoxypropyl)ethane-1,2-diamine
CID 113405493
4-bromo-N-(2-phenoxyethyl)butan-1-amine
CID 106844867
N-(2,2-difluoroethyl)-3-phenoxypropan-1-amine
CID 62380605
4-chloro-N-(3-phenoxypropyl)pentan-1-amine
CID 106122013
7-methyl-N-(3-phenoxypropyl)octan-1-amine
CID 103604921
N-benzyl-3-phenoxypropan-1-amine
CID 13291924
4-[3-(benzylamino)propoxy]butanenitrile
CID 114782907
7-[4-[10-[4-(6-cyanohexoxy)phenoxy]decoxy]phenoxy]heptanenitrile
CID 102361526

Frequently Asked Questions

What is the IUPAC name of 4-(3-phenoxypropylamino)butanenitrile?
The IUPAC name of 4-(3-phenoxypropylamino)butanenitrile (CID 60696999) is 4-(3-phenoxypropylamino)butanenitrile.
What is the SMILES notation for 4-(3-phenoxypropylamino)butanenitrile?
The canonical SMILES for 4-(3-phenoxypropylamino)butanenitrile is N#CCCCNCCCOc1ccccc1.
What is the InChIKey of 4-(3-phenoxypropylamino)butanenitrile?
The InChIKey is CVBPRDWHASAKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c14-9-4-5-10-15-11-6-12-16-13-7-2-1-3-8-13/h1-3,7-8,15H,4-6,10-12H2.
What are the key properties of 4-(3-phenoxypropylamino)butanenitrile?
4-(3-phenoxypropylamino)butanenitrile has a molecular weight of 218.30 g/mol, XLogP of 2.35, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-phenoxypropylamino)butanenitrile is sourced from PubChem (CID 60696999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).