6-(4a,4b,5,9,10,12a-hexahydrochrysen-5-yl)cyclohex-2-en-1-amine

C24H27N — CID 135162703

IUPAC6-(4a,4b,5,9,10,12a-hexahydrochrysen-5-yl)cyclohex-2-en-1-amine
SMILESNC1C=CCCC1C1C=C2C=CCCC2=C2C=CC3C=CC=CC3C21
InChIInChI=1S/C24H27N/c25-23-12-6-5-11-20(23)22-15-17-8-2-3-9-18(17)21-14-13-16-7-1-4-10-19(16)24(21)22/h1-2,4,6-8,10,12-16,19-20,22-24H,3,5,9,11,25H2
InChIKeySQCIAPWKOXONKI-UHFFFAOYSA-N
MW329.49 g/mol
LogP5.03
Rot. Bonds1

About 6-(4a,4b,5,9,10,12a-hexahydrochrysen-5-yl)cyclohex-2-en-1-amine

6-(4a,4b,5,9,10,12a-hexahydrochrysen-5-yl)cyclohex-2-en-1-amine (PubChem CID 135162703) has the molecular formula C24H27N and a molecular weight of 329.49 g/mol. Its IUPAC name is 6-(4a,4b,5,9,10,12a-hexahydrochrysen-5-yl)cyclohex-2-en-1-amine.

Molecular Properties

Compound Name6-(4a,4b,5,9,10,12a-hexahydrochrysen-5-yl)cyclohex-2-en-1-amine
PubChem CID135162703
Molecular FormulaC24H27N
Molecular Weight329.49 g/mol
Exact Mass329.21
IUPAC Name6-(4a,4b,5,9,10,12a-hexahydrochrysen-5-yl)cyclohex-2-en-1-amine
SMILESNC1C=CCCC1C1C=C2C=CCCC2=C2C=CC3C=CC=CC3C21
InChIInChI=1S/C24H27N/c25-23-12-6-5-11-20(23)22-15-17-8-2-3-9-18(17)21-14-13-16-7-1-4-10-19(16)24(21)22/h1-2,4,6-8,10,12-16,19-20,22-24H,3,5,9,11,25H2
InChIKeySQCIAPWKOXONKI-UHFFFAOYSA-N
XLogP5.03
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.49
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 6-(4a,4b,5,9,10,12a-hexahydrochrysen-5-yl)cyclohex-2-en-1-amine?
The IUPAC name of 6-(4a,4b,5,9,10,12a-hexahydrochrysen-5-yl)cyclohex-2-en-1-amine (CID 135162703) is 6-(4a,4b,5,9,10,12a-hexahydrochrysen-5-yl)cyclohex-2-en-1-amine.
What is the SMILES notation for 6-(4a,4b,5,9,10,12a-hexahydrochrysen-5-yl)cyclohex-2-en-1-amine?
The canonical SMILES for 6-(4a,4b,5,9,10,12a-hexahydrochrysen-5-yl)cyclohex-2-en-1-amine is NC1C=CCCC1C1C=C2C=CCCC2=C2C=CC3C=CC=CC3C21.
What is the InChIKey of 6-(4a,4b,5,9,10,12a-hexahydrochrysen-5-yl)cyclohex-2-en-1-amine?
The InChIKey is SQCIAPWKOXONKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N/c25-23-12-6-5-11-20(23)22-15-17-8-2-3-9-18(17)21-14-13-16-7-1-4-10-19(16)24(21)22/h1-2,4,6-8,10,12-16,19-20,22-24H,3,5,9,11,25H2.
What are the key properties of 6-(4a,4b,5,9,10,12a-hexahydrochrysen-5-yl)cyclohex-2-en-1-amine?
6-(4a,4b,5,9,10,12a-hexahydrochrysen-5-yl)cyclohex-2-en-1-amine has a molecular weight of 329.49 g/mol, XLogP of 5.03, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4a,4b,5,9,10,12a-hexahydrochrysen-5-yl)cyclohex-2-en-1-amine is sourced from PubChem (CID 135162703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).