3,3-bis(4-aminophenyl)butanenitrile

C16H17N3 — CID 154634129

IUPAC3,3-bis(4-aminophenyl)butanenitrile
SMILESCC(CC#N)(c1ccc(N)cc1)c1ccc(N)cc1
InChIInChI=1S/C16H17N3/c1-16(10-11-17,12-2-6-14(18)7-3-12)13-4-8-15(19)9-5-13/h2-9H,10,18-19H2,1H3
InChIKeyQJIAUWSNGGTYGL-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.07
Rot. Bonds3

About 3,3-bis(4-aminophenyl)butanenitrile

3,3-bis(4-aminophenyl)butanenitrile (PubChem CID 154634129) has the molecular formula C16H17N3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3,3-bis(4-aminophenyl)butanenitrile.

Molecular Properties

Compound Name3,3-bis(4-aminophenyl)butanenitrile
PubChem CID154634129
Molecular FormulaC16H17N3
Molecular Weight251.33 g/mol
Exact Mass251.14
IUPAC Name3,3-bis(4-aminophenyl)butanenitrile
SMILESCC(CC#N)(c1ccc(N)cc1)c1ccc(N)cc1
InChIInChI=1S/C16H17N3/c1-16(10-11-17,12-2-6-14(18)7-3-12)13-4-8-15(19)9-5-13/h2-9H,10,18-19H2,1H3
InChIKeyQJIAUWSNGGTYGL-UHFFFAOYSA-N
XLogP3.07
TPSA75.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(4-aminophenyl)-4,4,4-trifluoro-3-(trifluoromethyl)butanenitrile
CID 137362388
4-[2-(4-aminophenyl)-4,4,4-trifluorobutan-2-yl]aniline
CID 154634122
4-[2-(4-aminophenyl)-1-phenylpropan-2-yl]aniline
CID 59136544
4-[4-(4-aminophenoxy)phenyl]-4-hydroxypentanenitrile
CID 21396596
2-(4-aminophenyl)-N-cyano-2-methylpropanamide
CID 80556066
benzene;4-tert-butylaniline
CID 175140068
(3R)-3-amino-3-(4-fluorophenyl)butanenitrile
CID 131059334
4-[4-[2-(4-aminophenyl)propan-2-yl]phenoxy]butanenitrile
CID 142836573
4-[[4-[2-[4-[(4-aminophenyl)methyl]phenyl]pentan-2-yl]phenyl]methyl]aniline
CID 22315966
(3S)-3-amino-3-phenylbutanenitrile
CID 130848361
4-[(4-tert-butylphenyl)methyl]aniline
CID 12587648
4-[(4-aminophenyl)methyl]aniline;4-[2-(4-aminophenyl)propan-2-yl]aniline
CID 160813980

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(4-aminophenyl)butanenitrile?
The IUPAC name of 3,3-bis(4-aminophenyl)butanenitrile (CID 154634129) is 3,3-bis(4-aminophenyl)butanenitrile.
What is the SMILES notation for 3,3-bis(4-aminophenyl)butanenitrile?
The canonical SMILES for 3,3-bis(4-aminophenyl)butanenitrile is CC(CC#N)(c1ccc(N)cc1)c1ccc(N)cc1.
What is the InChIKey of 3,3-bis(4-aminophenyl)butanenitrile?
The InChIKey is QJIAUWSNGGTYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3/c1-16(10-11-17,12-2-6-14(18)7-3-12)13-4-8-15(19)9-5-13/h2-9H,10,18-19H2,1H3.
What are the key properties of 3,3-bis(4-aminophenyl)butanenitrile?
3,3-bis(4-aminophenyl)butanenitrile has a molecular weight of 251.33 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(4-aminophenyl)butanenitrile is sourced from PubChem (CID 154634129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).