4-amino-N-benzyl-N-(cyanomethyl)-3-methylbenzamide

C17H17N3O — CID 61041630

IUPAC4-amino-N-benzyl-N-(cyanomethyl)-3-methylbenzamide
SMILESCc1cc(C(=O)N(CC#N)Cc2ccccc2)ccc1N
InChIInChI=1S/C17H17N3O/c1-13-11-15(7-8-16(13)19)17(21)20(10-9-18)12-14-5-3-2-4-6-14/h2-8,11H,10,12,19H2,1H3
InChIKeyXEAVTTXCPBRPQL-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.74
Rot. Bonds4

About 4-amino-N-benzyl-N-(cyanomethyl)-3-methylbenzamide

4-amino-N-benzyl-N-(cyanomethyl)-3-methylbenzamide (PubChem CID 61041630) has the molecular formula C17H17N3O and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-amino-N-benzyl-N-(cyanomethyl)-3-methylbenzamide.

Molecular Properties

Compound Name4-amino-N-benzyl-N-(cyanomethyl)-3-methylbenzamide
PubChem CID61041630
Molecular FormulaC17H17N3O
Molecular Weight279.34 g/mol
Exact Mass279.14
IUPAC Name4-amino-N-benzyl-N-(cyanomethyl)-3-methylbenzamide
SMILESCc1cc(C(=O)N(CC#N)Cc2ccccc2)ccc1N
InChIInChI=1S/C17H17N3O/c1-13-11-15(7-8-16(13)19)17(21)20(10-9-18)12-14-5-3-2-4-6-14/h2-8,11H,10,12,19H2,1H3
InChIKeyXEAVTTXCPBRPQL-UHFFFAOYSA-N
XLogP2.74
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-benzyl-N-(cyanomethyl)-3-methylbenzamide?
The IUPAC name of 4-amino-N-benzyl-N-(cyanomethyl)-3-methylbenzamide (CID 61041630) is 4-amino-N-benzyl-N-(cyanomethyl)-3-methylbenzamide.
What is the SMILES notation for 4-amino-N-benzyl-N-(cyanomethyl)-3-methylbenzamide?
The canonical SMILES for 4-amino-N-benzyl-N-(cyanomethyl)-3-methylbenzamide is Cc1cc(C(=O)N(CC#N)Cc2ccccc2)ccc1N.
What is the InChIKey of 4-amino-N-benzyl-N-(cyanomethyl)-3-methylbenzamide?
The InChIKey is XEAVTTXCPBRPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O/c1-13-11-15(7-8-16(13)19)17(21)20(10-9-18)12-14-5-3-2-4-6-14/h2-8,11H,10,12,19H2,1H3.
What are the key properties of 4-amino-N-benzyl-N-(cyanomethyl)-3-methylbenzamide?
4-amino-N-benzyl-N-(cyanomethyl)-3-methylbenzamide has a molecular weight of 279.34 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-benzyl-N-(cyanomethyl)-3-methylbenzamide is sourced from PubChem (CID 61041630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).