N-(2-aminophenyl)-4-[[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]methyl]benzamide;2-chloro-4,6-dimethyl-1,3,5-triazine;4,6-dimethyl-N-[(4-methylphenyl)methyl]-1,3,5-triazin-2-amine;(4-methylphenyl)methanamine;hydrochloride

C45H54Cl2N14O — CID 158664905

IUPACN-(2-aminophenyl)-4-[[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]methyl]benzamide;2-chloro-4,6-dimethyl-1,3,5-triazine;4,6-dimethyl-N-[(4-methylphenyl)methyl]-1,3,5-triazin-2-amine;(4-methylphenyl)methanamine;hydrochloride
SMILESCc1ccc(CN)cc1.Cc1ccc(CNc2nc(C)nc(C)n2)cc1.Cc1nc(C)nc(Cl)n1.Cc1nc(C)nc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)n1.Cl
InChIInChI=1S/C19H20N6O.C13H16N4.C8H11N.C5H6ClN3.ClH/c1-12-22-13(2)24-19(23-12)21-11-14-7-9-15(10-8-14)18(26)25-17-6-4-3-5-16(17)20;1-9-4-6-12(7-5-9)8-14-13-16-10(2)15-11(3)17-13;1-7-2-4-8(6-9)5-3-7;1-3-7-4(2)9-5(6)8-3;/h3-10H,11,20H2,1-2H3,(H,25,26)(H,21,22,23,24);4-7H,8H2,1-3H3,(H,14,15,16,17);2-5H,6,9H2,1H3;1-2H3;1H
InChIKeyGTQHCCGPGSNVAT-UHFFFAOYSA-N
MW877.93 g/mol
LogP8.36
Rot. Bonds9

About N-(2-aminophenyl)-4-[[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]methyl]benzamide;2-chloro-4,6-dimethyl-1,3,5-triazine;4,6-dimethyl-N-[(4-methylphenyl)methyl]-1,3,5-triazin-2-amine;(4-methylphenyl)methanamine;hydrochloride

N-(2-aminophenyl)-4-[[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]methyl]benzamide;2-chloro-4,6-dimethyl-1,3,5-triazine;4,6-dimethyl-N-[(4-methylphenyl)methyl]-1,3,5-triazin-2-amine;(4-methylphenyl)methanamine;hydrochloride (PubChem CID 158664905) has the molecular formula C45H54Cl2N14O and a molecular weight of 877.93 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]methyl]benzamide;2-chloro-4,6-dimethyl-1,3,5-triazine;4,6-dimethyl-N-[(4-methylphenyl)methyl]-1,3,5-triazin-2-amine;(4-methylphenyl)methanamine;hydrochloride.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]methyl]benzamide;2-chloro-4,6-dimethyl-1,3,5-triazine;4,6-dimethyl-N-[(4-methylphenyl)methyl]-1,3,5-triazin-2-amine;(4-methylphenyl)methanamine;hydrochloride
PubChem CID158664905
Molecular FormulaC45H54Cl2N14O
Molecular Weight877.93 g/mol
Exact Mass876.40
IUPAC NameN-(2-aminophenyl)-4-[[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]methyl]benzamide;2-chloro-4,6-dimethyl-1,3,5-triazine;4,6-dimethyl-N-[(4-methylphenyl)methyl]-1,3,5-triazin-2-amine;(4-methylphenyl)methanamine;hydrochloride
SMILESCc1ccc(CN)cc1.Cc1ccc(CNc2nc(C)nc(C)n2)cc1.Cc1nc(C)nc(Cl)n1.Cc1nc(C)nc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)n1.Cl
InChIInChI=1S/C19H20N6O.C13H16N4.C8H11N.C5H6ClN3.ClH/c1-12-22-13(2)24-19(23-12)21-11-14-7-9-15(10-8-14)18(26)25-17-6-4-3-5-16(17)20;1-9-4-6-12(7-5-9)8-14-13-16-10(2)15-11(3)17-13;1-7-2-4-8(6-9)5-3-7;1-3-7-4(2)9-5(6)8-3;/h3-10H,11,20H2,1-2H3,(H,25,26)(H,21,22,23,24);4-7H,8H2,1-3H3,(H,14,15,16,17);2-5H,6,9H2,1H3;1-2H3;1H
InChIKeyGTQHCCGPGSNVAT-UHFFFAOYSA-N
XLogP8.36
TPSA221.21 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500877.93
LogP ≤ 58.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-(2-aminophenyl)-4-[[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]methyl]benzamide;2-chloro-4,6-dimethyl-1,3,5-triazine;4,6-dimethyl-N-[(4-methylphenyl)methyl]-1,3,5-triazin-2-amine;(4-methylphenyl)methanamine;hydrochloride with MolForge

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Related Compounds

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CID 158055294
N-(2-aminophenyl)-4-[(3,5-dimethylanilino)methyl]benzamide
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CID 22478674
N-(2-aminophenyl)-4-[[[2-chloro-9-(2-methoxyethyl)purin-6-yl]amino]methyl]benzamide;1-[4-[[[2-chloro-9-(2-methoxyethyl)purin-6-yl]amino]methyl]phenyl]ethanone;1-[4-[[(2-chloro-7H-purin-6-yl)amino]methyl]phenyl]ethanone;2,6-dichloro-7H-purine;(4-methylphenyl)methanamine;hydrochloride
CID 160748443
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CID 109256282
N-(2-aminophenyl)-4-[[[4-chloro-6-(pyridin-3-ylmethylamino)pyrimidin-2-yl]amino]methyl]benzamide
CID 20786083
N-(2-aminophenyl)-4-[[(9-butyl-2-chloropurin-6-yl)amino]methyl]benzamide
CID 10114795
N-(2-aminophenyl)-4-[[[4-[2-(3-chlorophenyl)ethylamino]-6-(cyclopropylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide
CID 20786062
N-(2-aminophenyl)-4-(2,2-dimethylpropyl)benzamide
CID 58916411
4-[[[4-amino-6-(2,3-dihydro-1H-inden-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]-N-(2-aminophenyl)benzamide
CID 22478847
N-(2-aminophenyl)-4-[(3-methoxyanilino)methyl]benzamide
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CID 58930542

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]methyl]benzamide;2-chloro-4,6-dimethyl-1,3,5-triazine;4,6-dimethyl-N-[(4-methylphenyl)methyl]-1,3,5-triazin-2-amine;(4-methylphenyl)methanamine;hydrochloride?
The IUPAC name of N-(2-aminophenyl)-4-[[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]methyl]benzamide;2-chloro-4,6-dimethyl-1,3,5-triazine;4,6-dimethyl-N-[(4-methylphenyl)methyl]-1,3,5-triazin-2-amine;(4-methylphenyl)methanamine;hydrochloride (CID 158664905) is N-(2-aminophenyl)-4-[[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]methyl]benzamide;2-chloro-4,6-dimethyl-1,3,5-triazine;4,6-dimethyl-N-[(4-methylphenyl)methyl]-1,3,5-triazin-2-amine;(4-methylphenyl)methanamine;hydrochloride.
What is the SMILES notation for N-(2-aminophenyl)-4-[[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]methyl]benzamide;2-chloro-4,6-dimethyl-1,3,5-triazine;4,6-dimethyl-N-[(4-methylphenyl)methyl]-1,3,5-triazin-2-amine;(4-methylphenyl)methanamine;hydrochloride?
The canonical SMILES for N-(2-aminophenyl)-4-[[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]methyl]benzamide;2-chloro-4,6-dimethyl-1,3,5-triazine;4,6-dimethyl-N-[(4-methylphenyl)methyl]-1,3,5-triazin-2-amine;(4-methylphenyl)methanamine;hydrochloride is Cc1ccc(CN)cc1.Cc1ccc(CNc2nc(C)nc(C)n2)cc1.Cc1nc(C)nc(Cl)n1.Cc1nc(C)nc(NCc2ccc(C(=O)Nc3ccccc3N)cc2)n1.Cl.
What is the InChIKey of N-(2-aminophenyl)-4-[[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]methyl]benzamide;2-chloro-4,6-dimethyl-1,3,5-triazine;4,6-dimethyl-N-[(4-methylphenyl)methyl]-1,3,5-triazin-2-amine;(4-methylphenyl)methanamine;hydrochloride?
The InChIKey is GTQHCCGPGSNVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O.C13H16N4.C8H11N.C5H6ClN3.ClH/c1-12-22-13(2)24-19(23-12)21-11-14-7-9-15(10-8-14)18(26)25-17-6-4-3-5-16(17)20;1-9-4-6-12(7-5-9)8-14-13-16-10(2)15-11(3)17-13;1-7-2-4-8(6-9)5-3-7;1-3-7-4(2)9-5(6)8-3;/h3-10H,11,20H2,1-2H3,(H,25,26)(H,21,22,23,24);4-7H,8H2,1-3H3,(H,14,15,16,17);2-5H,6,9H2,1H3;1-2H3;1H.
What are the key properties of N-(2-aminophenyl)-4-[[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]methyl]benzamide;2-chloro-4,6-dimethyl-1,3,5-triazine;4,6-dimethyl-N-[(4-methylphenyl)methyl]-1,3,5-triazin-2-amine;(4-methylphenyl)methanamine;hydrochloride?
N-(2-aminophenyl)-4-[[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]methyl]benzamide;2-chloro-4,6-dimethyl-1,3,5-triazine;4,6-dimethyl-N-[(4-methylphenyl)methyl]-1,3,5-triazin-2-amine;(4-methylphenyl)methanamine;hydrochloride has a molecular weight of 877.93 g/mol, XLogP of 8.36, 9 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]methyl]benzamide;2-chloro-4,6-dimethyl-1,3,5-triazine;4,6-dimethyl-N-[(4-methylphenyl)methyl]-1,3,5-triazin-2-amine;(4-methylphenyl)methanamine;hydrochloride is sourced from PubChem (CID 158664905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).