2-[methyl-[(4-phenoxyphenyl)methyl]amino]acetonitrile

C16H16N2O — CID 115131082

IUPAC2-[methyl-[(4-phenoxyphenyl)methyl]amino]acetonitrile
SMILESCN(CC#N)Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C16H16N2O/c1-18(12-11-17)13-14-7-9-16(10-8-14)19-15-5-3-2-4-6-15/h2-10H,12-13H2,1H3
InChIKeyXKKLYPQQATXMOJ-UHFFFAOYSA-N
MW252.32 g/mol
LogP3.43
Rot. Bonds5

About 2-[methyl-[(4-phenoxyphenyl)methyl]amino]acetonitrile

2-[methyl-[(4-phenoxyphenyl)methyl]amino]acetonitrile (PubChem CID 115131082) has the molecular formula C16H16N2O and a molecular weight of 252.32 g/mol. Its IUPAC name is 2-[methyl-[(4-phenoxyphenyl)methyl]amino]acetonitrile.

Molecular Properties

Compound Name2-[methyl-[(4-phenoxyphenyl)methyl]amino]acetonitrile
PubChem CID115131082
Molecular FormulaC16H16N2O
Molecular Weight252.32 g/mol
Exact Mass252.13
IUPAC Name2-[methyl-[(4-phenoxyphenyl)methyl]amino]acetonitrile
SMILESCN(CC#N)Cc1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C16H16N2O/c1-18(12-11-17)13-14-7-9-16(10-8-14)19-15-5-3-2-4-6-15/h2-10H,12-13H2,1H3
InChIKeyXKKLYPQQATXMOJ-UHFFFAOYSA-N
XLogP3.43
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.32
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[methyl-[(4-phenoxyphenyl)methyl]amino]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-methyl-N-[(4-phenoxyphenyl)methyl]-1-phenylmethanamine
CID 54074832
2-[methyl-[(4-phenylphenyl)methyl]amino]acetonitrile
CID 115131083
N'-methyl-N'-[(4-phenoxyphenyl)methyl]methanediamine
CID 115225870
2-[(4-ethylphenyl)methyl-methylamino]acetonitrile
CID 60700013
N'-benzyl-N'-methyl-N-(4-phenoxyphenyl)ethane-1,2-diamine
CID 54806685
ethane;1-phenoxy-4-[(4-phenoxyphenyl)methyl]benzene
CID 143793194
2-(4-phenoxyphenoxy)acetonitrile
CID 22688450
N-benzyl-N-[(4-phenoxyphenyl)methyl]methanesulfonamide
CID 57267401
2-[(3-chlorophenyl)methyl-methylamino]acetonitrile
CID 60699809
N-methyl-N'-[2-[[methyl-[(4-phenoxyphenyl)methyl]amino]methyl]quinazolin-4-yl]propane-1,3-diamine
CID 143396543
(2R)-2-hydroxy-N-methyl-N-[(4-phenoxyphenyl)methyl]propanamide
CID 70764862
(3R)-3-hydroxy-4-(4-phenoxyphenyl)butanenitrile
CID 125466058

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(4-phenoxyphenyl)methyl]amino]acetonitrile?
The IUPAC name of 2-[methyl-[(4-phenoxyphenyl)methyl]amino]acetonitrile (CID 115131082) is 2-[methyl-[(4-phenoxyphenyl)methyl]amino]acetonitrile.
What is the SMILES notation for 2-[methyl-[(4-phenoxyphenyl)methyl]amino]acetonitrile?
The canonical SMILES for 2-[methyl-[(4-phenoxyphenyl)methyl]amino]acetonitrile is CN(CC#N)Cc1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-[methyl-[(4-phenoxyphenyl)methyl]amino]acetonitrile?
The InChIKey is XKKLYPQQATXMOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O/c1-18(12-11-17)13-14-7-9-16(10-8-14)19-15-5-3-2-4-6-15/h2-10H,12-13H2,1H3.
What are the key properties of 2-[methyl-[(4-phenoxyphenyl)methyl]amino]acetonitrile?
2-[methyl-[(4-phenoxyphenyl)methyl]amino]acetonitrile has a molecular weight of 252.32 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(4-phenoxyphenyl)methyl]amino]acetonitrile is sourced from PubChem (CID 115131082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).