3-(3,4,4a,5,6,9a-hexahydrocarbazol-9-yl)-1-(1-methylcyclohex-2-en-1-yl)propan-1-amine

C22H32N2 — CID 71234835

IUPAC3-(3,4,4a,5,6,9a-hexahydrocarbazol-9-yl)-1-(1-methylcyclohex-2-en-1-yl)propan-1-amine
SMILESCC1(C(N)CCN2C3=C(CCC=C3)C3CCC=CC32)C=CCCC1
InChIInChI=1S/C22H32N2/c1-22(14-7-2-8-15-22)21(23)13-16-24-19-11-5-3-9-17(19)18-10-4-6-12-20(18)24/h5-7,11-12,14,17,19,21H,2-4,8-10,13,15-16,23H2,1H3
InChIKeyZDVCTBONBABHSW-UHFFFAOYSA-N
MW324.51 g/mol
LogP4.70
Rot. Bonds4

About 3-(3,4,4a,5,6,9a-hexahydrocarbazol-9-yl)-1-(1-methylcyclohex-2-en-1-yl)propan-1-amine

3-(3,4,4a,5,6,9a-hexahydrocarbazol-9-yl)-1-(1-methylcyclohex-2-en-1-yl)propan-1-amine (PubChem CID 71234835) has the molecular formula C22H32N2 and a molecular weight of 324.51 g/mol. Its IUPAC name is 3-(3,4,4a,5,6,9a-hexahydrocarbazol-9-yl)-1-(1-methylcyclohex-2-en-1-yl)propan-1-amine.

Molecular Properties

Compound Name3-(3,4,4a,5,6,9a-hexahydrocarbazol-9-yl)-1-(1-methylcyclohex-2-en-1-yl)propan-1-amine
PubChem CID71234835
Molecular FormulaC22H32N2
Molecular Weight324.51 g/mol
Exact Mass324.26
IUPAC Name3-(3,4,4a,5,6,9a-hexahydrocarbazol-9-yl)-1-(1-methylcyclohex-2-en-1-yl)propan-1-amine
SMILESCC1(C(N)CCN2C3=C(CCC=C3)C3CCC=CC32)C=CCCC1
InChIInChI=1S/C22H32N2/c1-22(14-7-2-8-15-22)21(23)13-16-24-19-11-5-3-9-17(19)18-10-4-6-12-20(18)24/h5-7,11-12,14,17,19,21H,2-4,8-10,13,15-16,23H2,1H3
InChIKeyZDVCTBONBABHSW-UHFFFAOYSA-N
XLogP4.70
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.51
LogP ≤ 54.70
H-Bond Donors ≤ 51
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 3-(3,4,4a,5,6,9a-hexahydrocarbazol-9-yl)-1-(1-methylcyclohex-2-en-1-yl)propan-1-amine?
The IUPAC name of 3-(3,4,4a,5,6,9a-hexahydrocarbazol-9-yl)-1-(1-methylcyclohex-2-en-1-yl)propan-1-amine (CID 71234835) is 3-(3,4,4a,5,6,9a-hexahydrocarbazol-9-yl)-1-(1-methylcyclohex-2-en-1-yl)propan-1-amine.
What is the SMILES notation for 3-(3,4,4a,5,6,9a-hexahydrocarbazol-9-yl)-1-(1-methylcyclohex-2-en-1-yl)propan-1-amine?
The canonical SMILES for 3-(3,4,4a,5,6,9a-hexahydrocarbazol-9-yl)-1-(1-methylcyclohex-2-en-1-yl)propan-1-amine is CC1(C(N)CCN2C3=C(CCC=C3)C3CCC=CC32)C=CCCC1.
What is the InChIKey of 3-(3,4,4a,5,6,9a-hexahydrocarbazol-9-yl)-1-(1-methylcyclohex-2-en-1-yl)propan-1-amine?
The InChIKey is ZDVCTBONBABHSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2/c1-22(14-7-2-8-15-22)21(23)13-16-24-19-11-5-3-9-17(19)18-10-4-6-12-20(18)24/h5-7,11-12,14,17,19,21H,2-4,8-10,13,15-16,23H2,1H3.
What are the key properties of 3-(3,4,4a,5,6,9a-hexahydrocarbazol-9-yl)-1-(1-methylcyclohex-2-en-1-yl)propan-1-amine?
3-(3,4,4a,5,6,9a-hexahydrocarbazol-9-yl)-1-(1-methylcyclohex-2-en-1-yl)propan-1-amine has a molecular weight of 324.51 g/mol, XLogP of 4.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,4a,5,6,9a-hexahydrocarbazol-9-yl)-1-(1-methylcyclohex-2-en-1-yl)propan-1-amine is sourced from PubChem (CID 71234835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).