N-[(2-chlorophenyl)methyl]-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine

C23H30ClNO — CID 134248694

About N-[(2-chlorophenyl)methyl]-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine

N-[(2-chlorophenyl)methyl]-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine (PubChem CID 134248694) has the molecular formula C23H30ClNO and a molecular weight of 371.95 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine.

Molecular Properties

• Compound Name: N-[(2-chlorophenyl)methyl]-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine
• PubChem CID: 134248694
• Molecular Formula: C23H30ClNO
• Molecular Weight: 371.95 g/mol
• Exact Mass: 371.20
• IUPAC Name: N-[(2-chlorophenyl)methyl]-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine
• SMILES: Cc1cccc(O[C@@H]2CCC[C@H](C(C)CNCc3ccccc3Cl)C2)c1
• InChI: InChI=1S/C23H30ClNO/c1-17-7-5-10-21(13-17)26-22-11-6-9-19(14-22)18(2)15-25-16-20-8-3-4-12-23(20)24/h3-5,7-8,10,12-13,18-19,22,25H,6,9,11,14-16H2,1-2H3/t18?,19-,22+/m0/s1
• InChIKey: NHOLYQBVAMEVLW-FGTDEGFTSA-N
• XLogP: 6.01
• TPSA: 21.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	371.95
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine?

The IUPAC name of N-[(2-chlorophenyl)methyl]-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine (CID 134248694) is N-[(2-chlorophenyl)methyl]-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine.

What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine?

The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine is Cc1cccc(O[C@@H]2CCC[C@H](C(C)CNCc3ccccc3Cl)C2)c1.

What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine?

The InChIKey is NHOLYQBVAMEVLW-FGTDEGFTSA-N. The full InChI is InChI=1S/C23H30ClNO/c1-17-7-5-10-21(13-17)26-22-11-6-9-19(14-22)18(2)15-25-16-20-8-3-4-12-23(20)24/h3-5,7-8,10,12-13,18-19,22,25H,6,9,11,14-16H2,1-2H3/t18?,19-,22+/m0/s1.

What are the key properties of N-[(2-chlorophenyl)methyl]-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine?

N-[(2-chlorophenyl)methyl]-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine has a molecular weight of 371.95 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-chlorophenyl)methyl]-2-[(1S,3R)-3-(3-methylphenoxy)cyclohexyl]propan-1-amine is sourced from PubChem (CID 134248694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).