N-[(4-methylcyclohexyl)methyl]-2-(2,3,6-trichlorophenyl)ethanamine;N,N,2-trimethylquinazolin-4-amine

C27H35Cl3N4 — CID 142228957

About N-[(4-methylcyclohexyl)methyl]-2-(2,3,6-trichlorophenyl)ethanamine;N,N,2-trimethylquinazolin-4-amine

N-[(4-methylcyclohexyl)methyl]-2-(2,3,6-trichlorophenyl)ethanamine;N,N,2-trimethylquinazolin-4-amine (PubChem CID 142228957) has the molecular formula C27H35Cl3N4 and a molecular weight of 521.96 g/mol. Its IUPAC name is N-[(4-methylcyclohexyl)methyl]-2-(2,3,6-trichlorophenyl)ethanamine;N,N,2-trimethylquinazolin-4-amine.

Molecular Properties

• Compound Name: N-[(4-methylcyclohexyl)methyl]-2-(2,3,6-trichlorophenyl)ethanamine;N,N,2-trimethylquinazolin-4-amine
• PubChem CID: 142228957
• Molecular Formula: C27H35Cl3N4
• Molecular Weight: 521.96 g/mol
• Exact Mass: 520.19
• IUPAC Name: N-[(4-methylcyclohexyl)methyl]-2-(2,3,6-trichlorophenyl)ethanamine;N,N,2-trimethylquinazolin-4-amine
• SMILES: CC1CCC(CNCCc2c(Cl)ccc(Cl)c2Cl)CC1.Cc1nc(N(C)C)c2ccccc2n1
• InChI: InChI=1S/C16H22Cl3N.C11H13N3/c1-11-2-4-12(5-3-11)10-20-9-8-13-14(17)6-7-15(18)16(13)19;1-8-12-10-7-5-4-6-9(10)11(13-8)14(2)3/h6-7,11-12,20H,2-5,8-10H2,1H3;4-7H,1-3H3
• InChIKey: AYAJCDYLLCLUOG-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 41.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.96
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylcyclohexyl)methyl]-2-(2,3,6-trichlorophenyl)ethanamine;N,N,2-trimethylquinazolin-4-amine?

The IUPAC name of N-[(4-methylcyclohexyl)methyl]-2-(2,3,6-trichlorophenyl)ethanamine;N,N,2-trimethylquinazolin-4-amine (CID 142228957) is N-[(4-methylcyclohexyl)methyl]-2-(2,3,6-trichlorophenyl)ethanamine;N,N,2-trimethylquinazolin-4-amine.

What is the SMILES notation for N-[(4-methylcyclohexyl)methyl]-2-(2,3,6-trichlorophenyl)ethanamine;N,N,2-trimethylquinazolin-4-amine?

The canonical SMILES for N-[(4-methylcyclohexyl)methyl]-2-(2,3,6-trichlorophenyl)ethanamine;N,N,2-trimethylquinazolin-4-amine is CC1CCC(CNCCc2c(Cl)ccc(Cl)c2Cl)CC1.Cc1nc(N(C)C)c2ccccc2n1.

What is the InChIKey of N-[(4-methylcyclohexyl)methyl]-2-(2,3,6-trichlorophenyl)ethanamine;N,N,2-trimethylquinazolin-4-amine?

The InChIKey is AYAJCDYLLCLUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22Cl3N.C11H13N3/c1-11-2-4-12(5-3-11)10-20-9-8-13-14(17)6-7-15(18)16(13)19;1-8-12-10-7-5-4-6-9(10)11(13-8)14(2)3/h6-7,11-12,20H,2-5,8-10H2,1H3;4-7H,1-3H3.

What are the key properties of N-[(4-methylcyclohexyl)methyl]-2-(2,3,6-trichlorophenyl)ethanamine;N,N,2-trimethylquinazolin-4-amine?

N-[(4-methylcyclohexyl)methyl]-2-(2,3,6-trichlorophenyl)ethanamine;N,N,2-trimethylquinazolin-4-amine has a molecular weight of 521.96 g/mol, XLogP of 7.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-methylcyclohexyl)methyl]-2-(2,3,6-trichlorophenyl)ethanamine;N,N,2-trimethylquinazolin-4-amine is sourced from PubChem (CID 142228957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).