9-(aminomethyl)-4,4,11b-trimethyl-2,3,4a,5,6,6a,7,8,11,11a-decahydro-1H-cyclohepta[a]naphthalen-7-ol

C19H33NO — CID 90467670

IUPAC9-(aminomethyl)-4,4,11b-trimethyl-2,3,4a,5,6,6a,7,8,11,11a-decahydro-1H-cyclohepta[a]naphthalen-7-ol
SMILESCC1(C)CCCC2(C)C3CC=C(CN)CC(O)C3CCC12
InChIInChI=1S/C19H33NO/c1-18(2)9-4-10-19(3)15-7-5-13(12-20)11-16(21)14(15)6-8-17(18)19/h5,14-17,21H,4,6-12,20H2,1-3H3
InChIKeyAJSMULHXNJDKFB-UHFFFAOYSA-N
MW291.48 g/mol
LogP3.88
Rot. Bonds1

About 9-(aminomethyl)-4,4,11b-trimethyl-2,3,4a,5,6,6a,7,8,11,11a-decahydro-1H-cyclohepta[a]naphthalen-7-ol

9-(aminomethyl)-4,4,11b-trimethyl-2,3,4a,5,6,6a,7,8,11,11a-decahydro-1H-cyclohepta[a]naphthalen-7-ol (PubChem CID 90467670) has the molecular formula C19H33NO and a molecular weight of 291.48 g/mol. Its IUPAC name is 9-(aminomethyl)-4,4,11b-trimethyl-2,3,4a,5,6,6a,7,8,11,11a-decahydro-1H-cyclohepta[a]naphthalen-7-ol.

Molecular Properties

Compound Name9-(aminomethyl)-4,4,11b-trimethyl-2,3,4a,5,6,6a,7,8,11,11a-decahydro-1H-cyclohepta[a]naphthalen-7-ol
PubChem CID90467670
Molecular FormulaC19H33NO
Molecular Weight291.48 g/mol
Exact Mass291.26
IUPAC Name9-(aminomethyl)-4,4,11b-trimethyl-2,3,4a,5,6,6a,7,8,11,11a-decahydro-1H-cyclohepta[a]naphthalen-7-ol
SMILESCC1(C)CCCC2(C)C3CC=C(CN)CC(O)C3CCC12
InChIInChI=1S/C19H33NO/c1-18(2)9-4-10-19(3)15-7-5-13(12-20)11-16(21)14(15)6-8-17(18)19/h5,14-17,21H,4,6-12,20H2,1-3H3
InChIKeyAJSMULHXNJDKFB-UHFFFAOYSA-N
XLogP3.88
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.48
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(aminomethyl)-4,4,11b-trimethyl-2,3,4a,5,6,6a,7,8,11,11a-decahydro-1H-cyclohepta[a]naphthalen-7-ol?
The IUPAC name of 9-(aminomethyl)-4,4,11b-trimethyl-2,3,4a,5,6,6a,7,8,11,11a-decahydro-1H-cyclohepta[a]naphthalen-7-ol (CID 90467670) is 9-(aminomethyl)-4,4,11b-trimethyl-2,3,4a,5,6,6a,7,8,11,11a-decahydro-1H-cyclohepta[a]naphthalen-7-ol.
What is the SMILES notation for 9-(aminomethyl)-4,4,11b-trimethyl-2,3,4a,5,6,6a,7,8,11,11a-decahydro-1H-cyclohepta[a]naphthalen-7-ol?
The canonical SMILES for 9-(aminomethyl)-4,4,11b-trimethyl-2,3,4a,5,6,6a,7,8,11,11a-decahydro-1H-cyclohepta[a]naphthalen-7-ol is CC1(C)CCCC2(C)C3CC=C(CN)CC(O)C3CCC12.
What is the InChIKey of 9-(aminomethyl)-4,4,11b-trimethyl-2,3,4a,5,6,6a,7,8,11,11a-decahydro-1H-cyclohepta[a]naphthalen-7-ol?
The InChIKey is AJSMULHXNJDKFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33NO/c1-18(2)9-4-10-19(3)15-7-5-13(12-20)11-16(21)14(15)6-8-17(18)19/h5,14-17,21H,4,6-12,20H2,1-3H3.
What are the key properties of 9-(aminomethyl)-4,4,11b-trimethyl-2,3,4a,5,6,6a,7,8,11,11a-decahydro-1H-cyclohepta[a]naphthalen-7-ol?
9-(aminomethyl)-4,4,11b-trimethyl-2,3,4a,5,6,6a,7,8,11,11a-decahydro-1H-cyclohepta[a]naphthalen-7-ol has a molecular weight of 291.48 g/mol, XLogP of 3.88, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(aminomethyl)-4,4,11b-trimethyl-2,3,4a,5,6,6a,7,8,11,11a-decahydro-1H-cyclohepta[a]naphthalen-7-ol is sourced from PubChem (CID 90467670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).