2-[4-amino-3-methyl-3-(1-methylcyclohex-3-en-1-yl)cyclohexyl]-3,5-dimethylcyclohexen-1-ol

C22H37NO — CID 71235763

IUPAC2-[4-amino-3-methyl-3-(1-methylcyclohex-3-en-1-yl)cyclohexyl]-3,5-dimethylcyclohexen-1-ol
SMILESCC1CC(O)=C(C2CCC(N)C(C)(C3(C)CC=CCC3)C2)C(C)C1
InChIInChI=1S/C22H37NO/c1-15-12-16(2)20(18(24)13-15)17-8-9-19(23)22(4,14-17)21(3)10-6-5-7-11-21/h5-6,15-17,19,24H,7-14,23H2,1-4H3
InChIKeyCUVSXIBTQWDJTN-UHFFFAOYSA-N
MW331.54 g/mol
LogP5.74
Rot. Bonds2

About 2-[4-amino-3-methyl-3-(1-methylcyclohex-3-en-1-yl)cyclohexyl]-3,5-dimethylcyclohexen-1-ol

2-[4-amino-3-methyl-3-(1-methylcyclohex-3-en-1-yl)cyclohexyl]-3,5-dimethylcyclohexen-1-ol (PubChem CID 71235763) has the molecular formula C22H37NO and a molecular weight of 331.54 g/mol. Its IUPAC name is 2-[4-amino-3-methyl-3-(1-methylcyclohex-3-en-1-yl)cyclohexyl]-3,5-dimethylcyclohexen-1-ol.

Molecular Properties

Compound Name2-[4-amino-3-methyl-3-(1-methylcyclohex-3-en-1-yl)cyclohexyl]-3,5-dimethylcyclohexen-1-ol
PubChem CID71235763
Molecular FormulaC22H37NO
Molecular Weight331.54 g/mol
Exact Mass331.29
IUPAC Name2-[4-amino-3-methyl-3-(1-methylcyclohex-3-en-1-yl)cyclohexyl]-3,5-dimethylcyclohexen-1-ol
SMILESCC1CC(O)=C(C2CCC(N)C(C)(C3(C)CC=CCC3)C2)C(C)C1
InChIInChI=1S/C22H37NO/c1-15-12-16(2)20(18(24)13-15)17-8-9-19(23)22(4,14-17)21(3)10-6-5-7-11-21/h5-6,15-17,19,24H,7-14,23H2,1-4H3
InChIKeyCUVSXIBTQWDJTN-UHFFFAOYSA-N
XLogP5.74
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.54
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[4-amino-3-methyl-3-(1-methylcyclohex-3-en-1-yl)cyclohexyl]-3,5-dimethylcyclohexen-1-ol with MolForge

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Launch Full Analysis

Related Compounds

(2S)-1-[(1S)-2-amino-1-[(2S)-4-methyl-2-propan-2-ylpent-3-enyl]cyclohexyl]propan-2-ol
CID 57209083
(3R,5R,8R,9S,10R,13S,14S)-3-amino-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-3H-cyclopenta[a]phenanthren-17-ol
CID 66708541
(8R,9R,10R,13S,14S)-3-amino-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-3H-cyclopenta[a]phenanthren-17-ol
CID 66708542
(3R,8R,9S,10R,13S,14S)-3-amino-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-17-ol
CID 66708636
(8R,9R,10R,13S,14S)-3-amino-10,13-dimethyl-4,7,8,9,11,12,14,15-octahydro-3H-cyclopenta[a]phenanthren-17-ol
CID 66708637
(8R,9S,10R,13S,14S,17S)-17-amino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 66708850
(8R,9R,10R,13S,14S)-17-amino-10,13-dimethyl-2,5,6,7,8,9,11,12,14,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 66708851
(3R,8R,9S,10R,13S,14S)-3-amino-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15-decahydro-3H-cyclopenta[a]phenanthren-17-ol
CID 67055721
(6E)-9-amino-11-methyl-10-prop-2-enyl-1-[(6S)-2,2,6-trimethylcyclohexyl]tetradeca-6,13-dien-3-ol
CID 68235662
(3S,8R,9S,10R,13S,14S)-3-amino-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 69001557
(3S,8R,9S,10R,13S,14S)-3-amino-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-ol
CID 69005793
(8R,9S,10S,13S,14S,17S)-17-amino-10,13-dimethyl-4,5,6,7,8,9,11,12,14,17-decahydro-3H-cyclopenta[a]phenanthren-1-ol
CID 69398278

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-3-methyl-3-(1-methylcyclohex-3-en-1-yl)cyclohexyl]-3,5-dimethylcyclohexen-1-ol?
The IUPAC name of 2-[4-amino-3-methyl-3-(1-methylcyclohex-3-en-1-yl)cyclohexyl]-3,5-dimethylcyclohexen-1-ol (CID 71235763) is 2-[4-amino-3-methyl-3-(1-methylcyclohex-3-en-1-yl)cyclohexyl]-3,5-dimethylcyclohexen-1-ol.
What is the SMILES notation for 2-[4-amino-3-methyl-3-(1-methylcyclohex-3-en-1-yl)cyclohexyl]-3,5-dimethylcyclohexen-1-ol?
The canonical SMILES for 2-[4-amino-3-methyl-3-(1-methylcyclohex-3-en-1-yl)cyclohexyl]-3,5-dimethylcyclohexen-1-ol is CC1CC(O)=C(C2CCC(N)C(C)(C3(C)CC=CCC3)C2)C(C)C1.
What is the InChIKey of 2-[4-amino-3-methyl-3-(1-methylcyclohex-3-en-1-yl)cyclohexyl]-3,5-dimethylcyclohexen-1-ol?
The InChIKey is CUVSXIBTQWDJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO/c1-15-12-16(2)20(18(24)13-15)17-8-9-19(23)22(4,14-17)21(3)10-6-5-7-11-21/h5-6,15-17,19,24H,7-14,23H2,1-4H3.
What are the key properties of 2-[4-amino-3-methyl-3-(1-methylcyclohex-3-en-1-yl)cyclohexyl]-3,5-dimethylcyclohexen-1-ol?
2-[4-amino-3-methyl-3-(1-methylcyclohex-3-en-1-yl)cyclohexyl]-3,5-dimethylcyclohexen-1-ol has a molecular weight of 331.54 g/mol, XLogP of 5.74, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-3-methyl-3-(1-methylcyclohex-3-en-1-yl)cyclohexyl]-3,5-dimethylcyclohexen-1-ol is sourced from PubChem (CID 71235763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).