1-(10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanimine;ethane;2-methylprop-1-ene;propan-1-amine

C32H62N2 — CID 168883252

About 1-(10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanimine;ethane;2-methylprop-1-ene;propan-1-amine

1-(10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanimine;ethane;2-methylprop-1-ene;propan-1-amine (PubChem CID 168883252) has the molecular formula C32H62N2 and a molecular weight of 474.86 g/mol. Its IUPAC name is 1-(10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanimine;ethane;2-methylprop-1-ene;propan-1-amine.

Molecular Properties

• Compound Name: 1-(10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanimine;ethane;2-methylprop-1-ene;propan-1-amine
• PubChem CID: 168883252
• Molecular Formula: C32H62N2
• Molecular Weight: 474.86 g/mol
• Exact Mass: 474.49
• IUPAC Name: 1-(10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanimine;ethane;2-methylprop-1-ene;propan-1-amine
• SMILES: C=C(C)C.CC.CC.CCCN.[H]/N=C(\C)C1CCC2C3CCC4=CCCCC4(C)C3CCC12C
• InChI: InChI=1S/C21H33N.C4H8.C3H9N.2C2H6/c1-14(22)17-9-10-18-16-8-7-15-6-4-5-12-20(15,2)19(16)11-13-21(17,18)3;1-4(2)3;1-2-3-4;2*1-2/h6,16-19,22H,4-5,7-13H2,1-3H3;1H2,2-3H3;2-4H2,1H3;2*1-2H3/b22-14+
• InChIKey: XKIJBRROKWNEJS-GUPHQVDUSA-N
• XLogP: 9.99
• TPSA: 49.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.86
LogP ≤ 5	9.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanimine;ethane;2-methylprop-1-ene;propan-1-amine?

The IUPAC name of 1-(10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanimine;ethane;2-methylprop-1-ene;propan-1-amine (CID 168883252) is 1-(10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanimine;ethane;2-methylprop-1-ene;propan-1-amine.

What is the SMILES notation for 1-(10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanimine;ethane;2-methylprop-1-ene;propan-1-amine?

The canonical SMILES for 1-(10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanimine;ethane;2-methylprop-1-ene;propan-1-amine is C=C(C)C.CC.CC.CCCN.[H]/N=C(\C)C1CCC2C3CCC4=CCCCC4(C)C3CCC12C.

What is the InChIKey of 1-(10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanimine;ethane;2-methylprop-1-ene;propan-1-amine?

The InChIKey is XKIJBRROKWNEJS-GUPHQVDUSA-N. The full InChI is InChI=1S/C21H33N.C4H8.C3H9N.2C2H6/c1-14(22)17-9-10-18-16-8-7-15-6-4-5-12-20(15,2)19(16)11-13-21(17,18)3;1-4(2)3;1-2-3-4;2*1-2/h6,16-19,22H,4-5,7-13H2,1-3H3;1H2,2-3H3;2-4H2,1H3;2*1-2H3/b22-14+;;;;.

What are the key properties of 1-(10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanimine;ethane;2-methylprop-1-ene;propan-1-amine?

1-(10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanimine;ethane;2-methylprop-1-ene;propan-1-amine has a molecular weight of 474.86 g/mol, XLogP of 9.99, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanimine;ethane;2-methylprop-1-ene;propan-1-amine is sourced from PubChem (CID 168883252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).