4-(1,7a-dimethyl-3,3a,4,5,6,7-hexahydroinden-5-yl)-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;methanamine

C20H37NO2 — CID 144706233

IUPAC4-(1,7a-dimethyl-3,3a,4,5,6,7-hexahydroinden-5-yl)-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;methanamine
SMILESCC1=CCC2CC(C3(C)CCC(O)CC3CO)CCC12C.CN
InChIInChI=1S/C19H32O2.CH5N/c1-13-4-5-14-10-15(6-8-18(13,14)2)19(3)9-7-17(21)11-16(19)12-20;1-2/h4,14-17,20-21H,5-12H2,1-3H3;2H2,1H3
InChIKeyKXPJZXXNVGULBC-UHFFFAOYSA-N
MW323.52 g/mol
LogP3.49
Rot. Bonds2

About 4-(1,7a-dimethyl-3,3a,4,5,6,7-hexahydroinden-5-yl)-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;methanamine

4-(1,7a-dimethyl-3,3a,4,5,6,7-hexahydroinden-5-yl)-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;methanamine (PubChem CID 144706233) has the molecular formula C20H37NO2 and a molecular weight of 323.52 g/mol. Its IUPAC name is 4-(1,7a-dimethyl-3,3a,4,5,6,7-hexahydroinden-5-yl)-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;methanamine.

Molecular Properties

Compound Name4-(1,7a-dimethyl-3,3a,4,5,6,7-hexahydroinden-5-yl)-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;methanamine
PubChem CID144706233
Molecular FormulaC20H37NO2
Molecular Weight323.52 g/mol
Exact Mass323.28
IUPAC Name4-(1,7a-dimethyl-3,3a,4,5,6,7-hexahydroinden-5-yl)-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;methanamine
SMILESCC1=CCC2CC(C3(C)CCC(O)CC3CO)CCC12C.CN
InChIInChI=1S/C19H32O2.CH5N/c1-13-4-5-14-10-15(6-8-18(13,14)2)19(3)9-7-17(21)11-16(19)12-20;1-2/h4,14-17,20-21H,5-12H2,1-3H3;2H2,1H3
InChIKeyKXPJZXXNVGULBC-UHFFFAOYSA-N
XLogP3.49
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.52
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-(aminomethyl)-1,7a-dimethyl-3,3a,4,5,6,7-hexahydroinden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
CID 86270099
4-[1-(furan-2-yl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
CID 144726467
(1S,3S,4R)-4-[(1E,7aS)-1-ethylidene-7a-methyl-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
CID 70801793
4-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;N,2-dimethylpropanamide
CID 144706298
(1S,3S,4R)-4-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(2-hydroxyethyl)-4-methylcyclohexan-1-ol;ethane
CID 142951401
3-(hydroxymethyl)-4-[4-(hydroxymethyl)-7a-methyl-1-phenyl-3,3a,4,5,6,7-hexahydroinden-5-yl]-4-methylcyclohexan-1-ol
CID 123673616
(3aS,6aS)-6,6a-dimethyl-2,3,3a,4-tetrahydro-1H-pentalene
CID 101365491
4-(7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl)-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;ethane;3-ethenyl-1-methyl-2-[(Z)-prop-1-enyl]pyrrole
CID 144706247
(1S,3S,4R)-4-[(4S,7aR)-4-(hydroxymethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
CID 11427263
1,7a-dimethyl-3,3a,4,5,6,7-hexahydroindene-5-carbaldehyde
CID 130035554
(1S,3S,4R)-4-[1-(furan-2-yl)-4-(hydroxymethyl)-7a-methyl-3,3a,4,5,6,7-hexahydroinden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol
CID 118691060
(1S,3S,4R)-4-[(3aR,4S,5S,7aS)-4-(aminomethyl)-1-phenyl-3a,4,5,6,7,7a-hexahydro-3H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;hydrochloride
CID 86273710

Frequently Asked Questions

What is the IUPAC name of 4-(1,7a-dimethyl-3,3a,4,5,6,7-hexahydroinden-5-yl)-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;methanamine?
The IUPAC name of 4-(1,7a-dimethyl-3,3a,4,5,6,7-hexahydroinden-5-yl)-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;methanamine (CID 144706233) is 4-(1,7a-dimethyl-3,3a,4,5,6,7-hexahydroinden-5-yl)-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;methanamine.
What is the SMILES notation for 4-(1,7a-dimethyl-3,3a,4,5,6,7-hexahydroinden-5-yl)-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;methanamine?
The canonical SMILES for 4-(1,7a-dimethyl-3,3a,4,5,6,7-hexahydroinden-5-yl)-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;methanamine is CC1=CCC2CC(C3(C)CCC(O)CC3CO)CCC12C.CN.
What is the InChIKey of 4-(1,7a-dimethyl-3,3a,4,5,6,7-hexahydroinden-5-yl)-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;methanamine?
The InChIKey is KXPJZXXNVGULBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O2.CH5N/c1-13-4-5-14-10-15(6-8-18(13,14)2)19(3)9-7-17(21)11-16(19)12-20;1-2/h4,14-17,20-21H,5-12H2,1-3H3;2H2,1H3.
What are the key properties of 4-(1,7a-dimethyl-3,3a,4,5,6,7-hexahydroinden-5-yl)-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;methanamine?
4-(1,7a-dimethyl-3,3a,4,5,6,7-hexahydroinden-5-yl)-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;methanamine has a molecular weight of 323.52 g/mol, XLogP of 3.49, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,7a-dimethyl-3,3a,4,5,6,7-hexahydroinden-5-yl)-3-(hydroxymethyl)-4-methylcyclohexan-1-ol;methanamine is sourced from PubChem (CID 144706233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).