4-[amino-[[amino(phenyl)methyl]amino]methyl]benzonitrile

C15H16N4 — CID 155017019

IUPAC4-[amino-[[amino(phenyl)methyl]amino]methyl]benzonitrile
SMILESN#Cc1ccc(C(N)NC(N)c2ccccc2)cc1
InChIInChI=1S/C15H16N4/c16-10-11-6-8-13(9-7-11)15(18)19-14(17)12-4-2-1-3-5-12/h1-9,14-15,19H,17-18H2
InChIKeyQDNGJRBVVUSVBL-UHFFFAOYSA-N
MW252.32 g/mol
LogP1.76
Rot. Bonds4

About 4-[amino-[[amino(phenyl)methyl]amino]methyl]benzonitrile

4-[amino-[[amino(phenyl)methyl]amino]methyl]benzonitrile (PubChem CID 155017019) has the molecular formula C15H16N4 and a molecular weight of 252.32 g/mol. Its IUPAC name is 4-[amino-[[amino(phenyl)methyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[amino-[[amino(phenyl)methyl]amino]methyl]benzonitrile
PubChem CID155017019
Molecular FormulaC15H16N4
Molecular Weight252.32 g/mol
Exact Mass252.14
IUPAC Name4-[amino-[[amino(phenyl)methyl]amino]methyl]benzonitrile
SMILESN#Cc1ccc(C(N)NC(N)c2ccccc2)cc1
InChIInChI=1S/C15H16N4/c16-10-11-6-8-13(9-7-11)15(18)19-14(17)12-4-2-1-3-5-12/h1-9,14-15,19H,17-18H2
InChIKeyQDNGJRBVVUSVBL-UHFFFAOYSA-N
XLogP1.76
TPSA87.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-(1,2-dibromo-2-phenylethyl)benzonitrile
CID 13431601
4-[(1R)-1-phenylethyl]benzonitrile
CID 118361850
4-(1,2-diphenylethyl)benzonitrile
CID 10039481
N-[2-[[amino(phenyl)methyl]amino]-2-oxo-1-phenylethyl]-4-cyanobenzamide
CID 121264724
4-(1-aminoethyl)benzonitrile
CID 11544790
(14N)benzonitrile
CID 102268532
4-[(4-cyanophenyl)-(4-phenylphenyl)methyl]benzonitrile
CID 150609775
1-[(1R)-1-(4-cyanophenyl)ethyl]-3-[(1S)-1-phenylethyl]urea
CID 38288341
4-(1-amino-2,2-difluoroethyl)benzonitrile
CID 130062082
4-[1-hydroxy-2-[(2-hydroxy-1-phenylethyl)amino]ethyl]benzonitrile
CID 63182883
4-[[(4-hydroxyphenyl)-phenylmethyl]amino]benzonitrile
CID 43826622
4-(3-amino-2-phenylbutyl)benzonitrile
CID 22270471

Frequently Asked Questions

What is the IUPAC name of 4-[amino-[[amino(phenyl)methyl]amino]methyl]benzonitrile?
The IUPAC name of 4-[amino-[[amino(phenyl)methyl]amino]methyl]benzonitrile (CID 155017019) is 4-[amino-[[amino(phenyl)methyl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-[amino-[[amino(phenyl)methyl]amino]methyl]benzonitrile?
The canonical SMILES for 4-[amino-[[amino(phenyl)methyl]amino]methyl]benzonitrile is N#Cc1ccc(C(N)NC(N)c2ccccc2)cc1.
What is the InChIKey of 4-[amino-[[amino(phenyl)methyl]amino]methyl]benzonitrile?
The InChIKey is QDNGJRBVVUSVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4/c16-10-11-6-8-13(9-7-11)15(18)19-14(17)12-4-2-1-3-5-12/h1-9,14-15,19H,17-18H2.
What are the key properties of 4-[amino-[[amino(phenyl)methyl]amino]methyl]benzonitrile?
4-[amino-[[amino(phenyl)methyl]amino]methyl]benzonitrile has a molecular weight of 252.32 g/mol, XLogP of 1.76, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino-[[amino(phenyl)methyl]amino]methyl]benzonitrile is sourced from PubChem (CID 155017019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).