2-[2-amino-5-[benzyl(methyl)amino]phenyl]acetonitrile

C16H17N3 — CID 102623676

IUPAC2-[2-amino-5-[benzyl(methyl)amino]phenyl]acetonitrile
SMILESCN(Cc1ccccc1)c1ccc(N)c(CC#N)c1
InChIInChI=1S/C16H17N3/c1-19(12-13-5-3-2-4-6-13)15-7-8-16(18)14(11-15)9-10-17/h2-8,11H,9,12,18H2,1H3
InChIKeyRXDAGFHFMFUFHA-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.97
Rot. Bonds4

About 2-[2-amino-5-[benzyl(methyl)amino]phenyl]acetonitrile

2-[2-amino-5-[benzyl(methyl)amino]phenyl]acetonitrile (PubChem CID 102623676) has the molecular formula C16H17N3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-[2-amino-5-[benzyl(methyl)amino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-amino-5-[benzyl(methyl)amino]phenyl]acetonitrile
PubChem CID102623676
Molecular FormulaC16H17N3
Molecular Weight251.33 g/mol
Exact Mass251.14
IUPAC Name2-[2-amino-5-[benzyl(methyl)amino]phenyl]acetonitrile
SMILESCN(Cc1ccccc1)c1ccc(N)c(CC#N)c1
InChIInChI=1S/C16H17N3/c1-19(12-13-5-3-2-4-6-13)15-7-8-16(18)14(11-15)9-10-17/h2-8,11H,9,12,18H2,1H3
InChIKeyRXDAGFHFMFUFHA-UHFFFAOYSA-N
XLogP2.97
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[2-amino-5-[methyl(pyridin-4-ylmethyl)amino]phenyl]acetonitrile
CID 102623899
2-[2-amino-5-[methyl(3-phenylpropyl)amino]phenyl]acetonitrile
CID 102623928
2-[2-amino-5-[(2-fluorophenyl)methyl-methylamino]phenyl]acetonitrile
CID 102623910
2-[2-amino-5-[benzyl(cyclopropyl)amino]phenyl]acetonitrile
CID 102623913
2-[2-amino-5-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]phenyl]acetonitrile
CID 102624011
2-[4-amino-3-(cyanomethyl)-N-methylanilino]acetic acid
CID 102624225
2-[2-amino-5-[2,2-difluoroethyl(methyl)amino]phenyl]acetonitrile
CID 102624712
2-[2-amino-5-[methoxy(methyl)amino]phenyl]acetonitrile
CID 102623942
2-[2-amino-5-[ethyl(pyridin-4-ylmethyl)amino]phenyl]acetonitrile
CID 102624019
2-[2-amino-5-[cycloheptyl(methyl)amino]phenyl]acetonitrile
CID 102623938
2-[2-amino-5-(N-ethyl-3-methylanilino)phenyl]acetonitrile
CID 102623968
2-amino-5-[(3-cyanophenyl)methyl-methylamino]benzonitrile
CID 115499440

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-[benzyl(methyl)amino]phenyl]acetonitrile?
The IUPAC name of 2-[2-amino-5-[benzyl(methyl)amino]phenyl]acetonitrile (CID 102623676) is 2-[2-amino-5-[benzyl(methyl)amino]phenyl]acetonitrile.
What is the SMILES notation for 2-[2-amino-5-[benzyl(methyl)amino]phenyl]acetonitrile?
The canonical SMILES for 2-[2-amino-5-[benzyl(methyl)amino]phenyl]acetonitrile is CN(Cc1ccccc1)c1ccc(N)c(CC#N)c1.
What is the InChIKey of 2-[2-amino-5-[benzyl(methyl)amino]phenyl]acetonitrile?
The InChIKey is RXDAGFHFMFUFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3/c1-19(12-13-5-3-2-4-6-13)15-7-8-16(18)14(11-15)9-10-17/h2-8,11H,9,12,18H2,1H3.
What are the key properties of 2-[2-amino-5-[benzyl(methyl)amino]phenyl]acetonitrile?
2-[2-amino-5-[benzyl(methyl)amino]phenyl]acetonitrile has a molecular weight of 251.33 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-[benzyl(methyl)amino]phenyl]acetonitrile is sourced from PubChem (CID 102623676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).