(1R,3R,4S)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]-4-prop-2-enylcyclohexan-1-amine

C31H45NO — CID 54001672

About (1R,3R,4S)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]-4-prop-2-enylcyclohexan-1-amine

(1R,3R,4S)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]-4-prop-2-enylcyclohexan-1-amine (PubChem CID 54001672) has the molecular formula C31H45NO and a molecular weight of 447.71 g/mol. Its IUPAC name is (1R,3R,4S)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]-4-prop-2-enylcyclohexan-1-amine.

Molecular Properties

• Compound Name: (1R,3R,4S)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]-4-prop-2-enylcyclohexan-1-amine
• PubChem CID: 54001672
• Molecular Formula: C31H45NO
• Molecular Weight: 447.71 g/mol
• Exact Mass: 447.35
• IUPAC Name: (1R,3R,4S)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]-4-prop-2-enylcyclohexan-1-amine
• SMILES: C=CC[C@@H]1CC[C@@H](N)C[C@H]1c1ccc(C(C)(C)CCCCCC)cc1OCc1ccccc1
• InChI: InChI=1S/C31H45NO/c1-5-7-8-12-20-31(3,4)26-17-19-28(29-22-27(32)18-16-25(29)13-6-2)30(21-26)33-23-24-14-10-9-11-15-24/h6,9-11,14-15,17,19,21,25,27,29H,2,5,7-8,12-13,16,18,20,22-23,32H2,1,3-4H3/t25-,27-,29-/m1/s1
• InChIKey: KMBDFWWBKNOOQW-ONDZYYNLSA-N
• XLogP: 8.30
• TPSA: 35.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.71
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]-4-prop-2-enylcyclohexan-1-amine?

The IUPAC name of (1R,3R,4S)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]-4-prop-2-enylcyclohexan-1-amine (CID 54001672) is (1R,3R,4S)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]-4-prop-2-enylcyclohexan-1-amine.

What is the SMILES notation for (1R,3R,4S)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]-4-prop-2-enylcyclohexan-1-amine?

The canonical SMILES for (1R,3R,4S)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]-4-prop-2-enylcyclohexan-1-amine is C=CC[C@@H]1CC[C@@H](N)C[C@H]1c1ccc(C(C)(C)CCCCCC)cc1OCc1ccccc1.

What is the InChIKey of (1R,3R,4S)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]-4-prop-2-enylcyclohexan-1-amine?

The InChIKey is KMBDFWWBKNOOQW-ONDZYYNLSA-N. The full InChI is InChI=1S/C31H45NO/c1-5-7-8-12-20-31(3,4)26-17-19-28(29-22-27(32)18-16-25(29)13-6-2)30(21-26)33-23-24-14-10-9-11-15-24/h6,9-11,14-15,17,19,21,25,27,29H,2,5,7-8,12-13,16,18,20,22-23,32H2,1,3-4H3/t25-,27-,29-/m1/s1.

What are the key properties of (1R,3R,4S)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]-4-prop-2-enylcyclohexan-1-amine?

(1R,3R,4S)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]-4-prop-2-enylcyclohexan-1-amine has a molecular weight of 447.71 g/mol, XLogP of 8.30, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3R,4S)-3-[4-(2-methyloctan-2-yl)-2-phenylmethoxyphenyl]-4-prop-2-enylcyclohexan-1-amine is sourced from PubChem (CID 54001672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).