4-(3-amino-2-phenylbutyl)benzonitrile

C17H18N2 — CID 22270471

IUPAC4-(3-amino-2-phenylbutyl)benzonitrile
SMILESCC(N)C(Cc1ccc(C#N)cc1)c1ccccc1
InChIInChI=1S/C17H18N2/c1-13(19)17(16-5-3-2-4-6-16)11-14-7-9-15(12-18)10-8-14/h2-10,13,17H,11,19H2,1H3
InChIKeyUPXRIEOOLUUVGC-UHFFFAOYSA-N
MW250.35 g/mol
LogP3.23
Rot. Bonds4

About 4-(3-amino-2-phenylbutyl)benzonitrile

4-(3-amino-2-phenylbutyl)benzonitrile (PubChem CID 22270471) has the molecular formula C17H18N2 and a molecular weight of 250.35 g/mol. Its IUPAC name is 4-(3-amino-2-phenylbutyl)benzonitrile.

Molecular Properties

Compound Name4-(3-amino-2-phenylbutyl)benzonitrile
PubChem CID22270471
Molecular FormulaC17H18N2
Molecular Weight250.35 g/mol
Exact Mass250.15
IUPAC Name4-(3-amino-2-phenylbutyl)benzonitrile
SMILESCC(N)C(Cc1ccc(C#N)cc1)c1ccccc1
InChIInChI=1S/C17H18N2/c1-13(19)17(16-5-3-2-4-6-16)11-14-7-9-15(12-18)10-8-14/h2-10,13,17H,11,19H2,1H3
InChIKeyUPXRIEOOLUUVGC-UHFFFAOYSA-N
XLogP3.23
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[3-amino-1-(4-methylphenyl)butan-2-yl]benzonitrile
CID 154648359
(2S,3S)-4-(4-chlorophenyl)-3-phenylbutan-2-amine;hydrochloride
CID 23404723
4-(1,2-diphenylethyl)benzonitrile
CID 10039481
4-[(1R)-1-phenylethyl]benzonitrile
CID 118361850
4-[4-[2-[4-[(2R)-2-phenylpropyl]phenyl]ethenyl]phenyl]benzonitrile
CID 58698926
4-(4-methylphenyl)-3-phenylbutan-2-amine;4-(4-methylphenyl)-3-phenylbutan-2-one
CID 162155664
4-(2-hydroxypropyl)benzonitrile
CID 66671297
4-(N-(3-methyl-1-phenylbutan-2-yl)anilino)benzonitrile
CID 134926337
3-[(1R)-1-amino-2-phenylethyl]benzonitrile
CID 118518493
4-(1,2-dibromo-2-phenylethyl)benzonitrile
CID 13431601
(2S)-3-(4-cyanophenyl)-N-(diaminomethylidene)-2-phenylpropanamide
CID 73051901
4-[amino-[[amino(phenyl)methyl]amino]methyl]benzonitrile
CID 155017019

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-2-phenylbutyl)benzonitrile?
The IUPAC name of 4-(3-amino-2-phenylbutyl)benzonitrile (CID 22270471) is 4-(3-amino-2-phenylbutyl)benzonitrile.
What is the SMILES notation for 4-(3-amino-2-phenylbutyl)benzonitrile?
The canonical SMILES for 4-(3-amino-2-phenylbutyl)benzonitrile is CC(N)C(Cc1ccc(C#N)cc1)c1ccccc1.
What is the InChIKey of 4-(3-amino-2-phenylbutyl)benzonitrile?
The InChIKey is UPXRIEOOLUUVGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2/c1-13(19)17(16-5-3-2-4-6-16)11-14-7-9-15(12-18)10-8-14/h2-10,13,17H,11,19H2,1H3.
What are the key properties of 4-(3-amino-2-phenylbutyl)benzonitrile?
4-(3-amino-2-phenylbutyl)benzonitrile has a molecular weight of 250.35 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-2-phenylbutyl)benzonitrile is sourced from PubChem (CID 22270471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).