3-(aminomethyl)-N-(2-aminophenyl)-4-(benzylamino)benzamide

C21H22N4O — CID 134546834

IUPAC3-(aminomethyl)-N-(2-aminophenyl)-4-(benzylamino)benzamide
SMILESNCc1cc(C(=O)Nc2ccccc2N)ccc1NCc1ccccc1
InChIInChI=1S/C21H22N4O/c22-13-17-12-16(21(26)25-20-9-5-4-8-18(20)23)10-11-19(17)24-14-15-6-2-1-3-7-15/h1-12,24H,13-14,22-23H2,(H,25,26)
InChIKeyBIBCLPAUCWVJPW-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.59
Rot. Bonds6

About 3-(aminomethyl)-N-(2-aminophenyl)-4-(benzylamino)benzamide

3-(aminomethyl)-N-(2-aminophenyl)-4-(benzylamino)benzamide (PubChem CID 134546834) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 3-(aminomethyl)-N-(2-aminophenyl)-4-(benzylamino)benzamide.

Molecular Properties

Compound Name3-(aminomethyl)-N-(2-aminophenyl)-4-(benzylamino)benzamide
PubChem CID134546834
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name3-(aminomethyl)-N-(2-aminophenyl)-4-(benzylamino)benzamide
SMILESNCc1cc(C(=O)Nc2ccccc2N)ccc1NCc1ccccc1
InChIInChI=1S/C21H22N4O/c22-13-17-12-16(21(26)25-20-9-5-4-8-18(20)23)10-11-19(17)24-14-15-6-2-1-3-7-15/h1-12,24H,13-14,22-23H2,(H,25,26)
InChIKeyBIBCLPAUCWVJPW-UHFFFAOYSA-N
XLogP3.59
TPSA93.17 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminophenyl)-4-[[(2-phenylacetyl)amino]methyl]benzamide
CID 11348920
N-(2-aminophenyl)-4-[(3,5-dimethylanilino)methyl]benzamide
CID 22478639
N-(2-aminophenyl)-4-[(4-methoxy-2-methylanilino)methyl]benzamide
CID 22478761
4-[(2-aminophenyl)carbamoyl]benzoic acid
CID 61408098
N-(2-aminophenyl)-4-[[(2-benzamidoacetyl)amino]methyl]benzamide
CID 141261205
N-(2-aminophenyl)-4-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]benzamide
CID 22478912
N-(2-aminophenyl)-4-[(3-methoxyanilino)methyl]benzamide
CID 22478895
4-(benzylamino)-3-fluorobenzoic acid
CID 62711973
N-(2-aminophenyl)-4-(2,2-dimethylpropyl)benzamide
CID 58916411
1-(2-aminophenyl)-3-benzylurea
CID 86135193
N-(2-aminophenyl)-4-(3-phenylpropanoylamino)benzamide
CID 11394274
N-(2-aminophenyl)-3-tert-butylbenzamide
CID 156733569

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-(2-aminophenyl)-4-(benzylamino)benzamide?
The IUPAC name of 3-(aminomethyl)-N-(2-aminophenyl)-4-(benzylamino)benzamide (CID 134546834) is 3-(aminomethyl)-N-(2-aminophenyl)-4-(benzylamino)benzamide.
What is the SMILES notation for 3-(aminomethyl)-N-(2-aminophenyl)-4-(benzylamino)benzamide?
The canonical SMILES for 3-(aminomethyl)-N-(2-aminophenyl)-4-(benzylamino)benzamide is NCc1cc(C(=O)Nc2ccccc2N)ccc1NCc1ccccc1.
What is the InChIKey of 3-(aminomethyl)-N-(2-aminophenyl)-4-(benzylamino)benzamide?
The InChIKey is BIBCLPAUCWVJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c22-13-17-12-16(21(26)25-20-9-5-4-8-18(20)23)10-11-19(17)24-14-15-6-2-1-3-7-15/h1-12,24H,13-14,22-23H2,(H,25,26).
What are the key properties of 3-(aminomethyl)-N-(2-aminophenyl)-4-(benzylamino)benzamide?
3-(aminomethyl)-N-(2-aminophenyl)-4-(benzylamino)benzamide has a molecular weight of 346.43 g/mol, XLogP of 3.59, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-(2-aminophenyl)-4-(benzylamino)benzamide is sourced from PubChem (CID 134546834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).