2-[(2-amino-4-chlorophenyl)methyl-(cyanomethyl)amino]acetonitrile

C11H11ClN4 — CID 62100231

IUPAC2-[(2-amino-4-chlorophenyl)methyl-(cyanomethyl)amino]acetonitrile
SMILESN#CCN(CC#N)Cc1ccc(Cl)cc1N
InChIInChI=1S/C11H11ClN4/c12-10-2-1-9(11(15)7-10)8-16(5-3-13)6-4-14/h1-2,7H,5-6,8,15H2
InChIKeySNKYDKUYTHOOBJ-UHFFFAOYSA-N
MW234.69 g/mol
LogP1.77
Rot. Bonds4

About 2-[(2-amino-4-chlorophenyl)methyl-(cyanomethyl)amino]acetonitrile

2-[(2-amino-4-chlorophenyl)methyl-(cyanomethyl)amino]acetonitrile (PubChem CID 62100231) has the molecular formula C11H11ClN4 and a molecular weight of 234.69 g/mol. Its IUPAC name is 2-[(2-amino-4-chlorophenyl)methyl-(cyanomethyl)amino]acetonitrile.

Molecular Properties

Compound Name2-[(2-amino-4-chlorophenyl)methyl-(cyanomethyl)amino]acetonitrile
PubChem CID62100231
Molecular FormulaC11H11ClN4
Molecular Weight234.69 g/mol
Exact Mass234.07
IUPAC Name2-[(2-amino-4-chlorophenyl)methyl-(cyanomethyl)amino]acetonitrile
SMILESN#CCN(CC#N)Cc1ccc(Cl)cc1N
InChIInChI=1S/C11H11ClN4/c12-10-2-1-9(11(15)7-10)8-16(5-3-13)6-4-14/h1-2,7H,5-6,8,15H2
InChIKeySNKYDKUYTHOOBJ-UHFFFAOYSA-N
XLogP1.77
TPSA76.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.69
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-amino-4-chlorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile
CID 63284421
2-[[bis(3-methylbutyl)amino]methyl]-5-chloroaniline
CID 107869294
2-(2-amino-4-chlorophenyl)acetaldehyde
CID 87129897
2-[(4-chloro-2-nitrophenyl)methyl-propylamino]acetonitrile
CID 62101935
2-[[[(Z)-2-aminoethenyl]-(iodoamino)amino]methyl]-5-chloroaniline
CID 89378614
5-chloro-2-[(N-methylanilino)methyl]aniline
CID 62100206
2-[(2-amino-4-chlorophenyl)methyl-butylamino]acetamide
CID 55037491
N-(2-amino-5-chlorophenyl)-4-[bis(cyanomethyl)amino]butanamide
CID 29032604
5-chloro-2-[[cyclopentylmethyl(methyl)amino]methyl]aniline
CID 63632089
2-[(4-bromo-2-chlorophenyl)methyl-propylamino]acetonitrile
CID 115598248
5-chloro-2-[[3-methoxypropyl(methyl)amino]methyl]aniline
CID 62984797
2-[(2,5-dichlorophenyl)methyl-propan-2-ylamino]acetonitrile
CID 65317662

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-4-chlorophenyl)methyl-(cyanomethyl)amino]acetonitrile?
The IUPAC name of 2-[(2-amino-4-chlorophenyl)methyl-(cyanomethyl)amino]acetonitrile (CID 62100231) is 2-[(2-amino-4-chlorophenyl)methyl-(cyanomethyl)amino]acetonitrile.
What is the SMILES notation for 2-[(2-amino-4-chlorophenyl)methyl-(cyanomethyl)amino]acetonitrile?
The canonical SMILES for 2-[(2-amino-4-chlorophenyl)methyl-(cyanomethyl)amino]acetonitrile is N#CCN(CC#N)Cc1ccc(Cl)cc1N.
What is the InChIKey of 2-[(2-amino-4-chlorophenyl)methyl-(cyanomethyl)amino]acetonitrile?
The InChIKey is SNKYDKUYTHOOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4/c12-10-2-1-9(11(15)7-10)8-16(5-3-13)6-4-14/h1-2,7H,5-6,8,15H2.
What are the key properties of 2-[(2-amino-4-chlorophenyl)methyl-(cyanomethyl)amino]acetonitrile?
2-[(2-amino-4-chlorophenyl)methyl-(cyanomethyl)amino]acetonitrile has a molecular weight of 234.69 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-4-chlorophenyl)methyl-(cyanomethyl)amino]acetonitrile is sourced from PubChem (CID 62100231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).