N-[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-4-methylcyclohexen-1-amine

C25H41ClN2 — CID 58457303

About N-[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-4-methylcyclohexen-1-amine

N-[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-4-methylcyclohexen-1-amine (PubChem CID 58457303) has the molecular formula C25H41ClN2 and a molecular weight of 405.07 g/mol. Its IUPAC name is N-[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-4-methylcyclohexen-1-amine.

Molecular Properties

• Compound Name: N-[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-4-methylcyclohexen-1-amine
• PubChem CID: 58457303
• Molecular Formula: C25H41ClN2
• Molecular Weight: 405.07 g/mol
• Exact Mass: 404.30
• IUPAC Name: N-[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-4-methylcyclohexen-1-amine
• SMILES: CC1CC=C(N[C@@H](CN2CC[C@H](C3=CCC(Cl)C=C3)C(C)(C)C2)C(C)C)CC1
• InChI: InChI=1S/C25H41ClN2/c1-18(2)24(27-22-12-6-19(3)7-13-22)16-28-15-14-23(25(4,5)17-28)20-8-10-21(26)11-9-20/h8-10,12,18-19,21,23-24,27H,6-7,11,13-17H2,1-5H3/t19?,21?,23-,24+/m1/s1
• InChIKey: XTADYSAGTNEYRL-TXKRZNJISA-N
• XLogP: 6.15
• TPSA: 15.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.07
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-4-methylcyclohexen-1-amine?

The IUPAC name of N-[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-4-methylcyclohexen-1-amine (CID 58457303) is N-[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-4-methylcyclohexen-1-amine.

What is the SMILES notation for N-[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-4-methylcyclohexen-1-amine?

The canonical SMILES for N-[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-4-methylcyclohexen-1-amine is CC1CC=C(N[C@@H](CN2CC[C@H](C3=CCC(Cl)C=C3)C(C)(C)C2)C(C)C)CC1.

What is the InChIKey of N-[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-4-methylcyclohexen-1-amine?

The InChIKey is XTADYSAGTNEYRL-TXKRZNJISA-N. The full InChI is InChI=1S/C25H41ClN2/c1-18(2)24(27-22-12-6-19(3)7-13-22)16-28-15-14-23(25(4,5)17-28)20-8-10-21(26)11-9-20/h8-10,12,18-19,21,23-24,27H,6-7,11,13-17H2,1-5H3/t19?,21?,23-,24+/m1/s1.

What are the key properties of N-[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-4-methylcyclohexen-1-amine?

N-[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-4-methylcyclohexen-1-amine has a molecular weight of 405.07 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-1-[(4R)-4-(4-chlorocyclohexa-1,5-dien-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methylbutan-2-yl]-4-methylcyclohexen-1-amine is sourced from PubChem (CID 58457303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).