N-[(1S)-1-(3-methylphenyl)ethyl]-4-propan-2-ylcyclohexan-1-amine

C₁₈H₂₉N — CID 81364403

About N-[(1S)-1-(3-methylphenyl)ethyl]-4-propan-2-ylcyclohexan-1-amine

N-[(1S)-1-(3-methylphenyl)ethyl]-4-propan-2-ylcyclohexan-1-amine (PubChem CID 81364403) has the molecular formula C₁₈H₂₉N and a molecular weight of 259.44 g/mol. Its IUPAC name is N-[(1S)-1-(3-methylphenyl)ethyl]-4-propan-2-ylcyclohexan-1-amine.

Molecular Properties

• Compound Name: N-[(1S)-1-(3-methylphenyl)ethyl]-4-propan-2-ylcyclohexan-1-amine
• PubChem CID: 81364403
• Molecular Formula: C₁₈H₂₉N
• Molecular Weight: 259.44 g/mol
• Exact Mass: 259.23
• IUPAC Name: N-[(1S)-1-(3-methylphenyl)ethyl]-4-propan-2-ylcyclohexan-1-amine
• SMILES: Cc1cccc([C@H](C)NC2CCC(C(C)C)CC2)c1
• InChI: InChI=1S/C18H29N/c1-13(2)16-8-10-18(11-9-16)19-15(4)17-7-5-6-14(3)12-17/h5-7,12-13,15-16,18-19H,8-11H2,1-4H3/t15-,16?,18?/m0/s1
• InChIKey: DCQDLLGRAGBIDG-HJOIGYKYSA-N
• XLogP: 4.86
• TPSA: 12.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	259.44
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-methylphenyl)ethyl]-4-propan-2-ylcyclohexan-1-amine?

The IUPAC name of N-[(1S)-1-(3-methylphenyl)ethyl]-4-propan-2-ylcyclohexan-1-amine (CID 81364403) is N-[(1S)-1-(3-methylphenyl)ethyl]-4-propan-2-ylcyclohexan-1-amine.

What is the SMILES notation for N-[(1S)-1-(3-methylphenyl)ethyl]-4-propan-2-ylcyclohexan-1-amine?

The canonical SMILES for N-[(1S)-1-(3-methylphenyl)ethyl]-4-propan-2-ylcyclohexan-1-amine is Cc1cccc([C@H](C)NC2CCC(C(C)C)CC2)c1.

What is the InChIKey of N-[(1S)-1-(3-methylphenyl)ethyl]-4-propan-2-ylcyclohexan-1-amine?

The InChIKey is DCQDLLGRAGBIDG-HJOIGYKYSA-N. The full InChI is InChI=1S/C18H29N/c1-13(2)16-8-10-18(11-9-16)19-15(4)17-7-5-6-14(3)12-17/h5-7,12-13,15-16,18-19H,8-11H2,1-4H3/t15-,16?,18?/m0/s1.

What are the key properties of N-[(1S)-1-(3-methylphenyl)ethyl]-4-propan-2-ylcyclohexan-1-amine?

N-[(1S)-1-(3-methylphenyl)ethyl]-4-propan-2-ylcyclohexan-1-amine has a molecular weight of 259.44 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(3-methylphenyl)ethyl]-4-propan-2-ylcyclohexan-1-amine is sourced from PubChem (CID 81364403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 81364403 — identifiers, structure, computed properties (public domain)

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