3,5-dimethyl-2-[3-(1-methylcyclohexa-2,4-dien-1-yl)cyclohex-3-en-1-yl]cyclohexen-1-amine

C21H31N — CID 71235731

IUPAC3,5-dimethyl-2-[3-(1-methylcyclohexa-2,4-dien-1-yl)cyclohex-3-en-1-yl]cyclohexen-1-amine
SMILESCC1CC(N)=C(C2CCC=C(C3(C)C=CC=CC3)C2)C(C)C1
InChIInChI=1S/C21H31N/c1-15-12-16(2)20(19(22)13-15)17-8-7-9-18(14-17)21(3)10-5-4-6-11-21/h4-6,9-10,15-17H,7-8,11-14,22H2,1-3H3
InChIKeyLMHFVGOQNPBINZ-UHFFFAOYSA-N
MW297.49 g/mol
LogP5.51
Rot. Bonds2

About 3,5-dimethyl-2-[3-(1-methylcyclohexa-2,4-dien-1-yl)cyclohex-3-en-1-yl]cyclohexen-1-amine

3,5-dimethyl-2-[3-(1-methylcyclohexa-2,4-dien-1-yl)cyclohex-3-en-1-yl]cyclohexen-1-amine (PubChem CID 71235731) has the molecular formula C21H31N and a molecular weight of 297.49 g/mol. Its IUPAC name is 3,5-dimethyl-2-[3-(1-methylcyclohexa-2,4-dien-1-yl)cyclohex-3-en-1-yl]cyclohexen-1-amine.

Molecular Properties

Compound Name3,5-dimethyl-2-[3-(1-methylcyclohexa-2,4-dien-1-yl)cyclohex-3-en-1-yl]cyclohexen-1-amine
PubChem CID71235731
Molecular FormulaC21H31N
Molecular Weight297.49 g/mol
Exact Mass297.25
IUPAC Name3,5-dimethyl-2-[3-(1-methylcyclohexa-2,4-dien-1-yl)cyclohex-3-en-1-yl]cyclohexen-1-amine
SMILESCC1CC(N)=C(C2CCC=C(C3(C)C=CC=CC3)C2)C(C)C1
InChIInChI=1S/C21H31N/c1-15-12-16(2)20(19(22)13-15)17-8-7-9-18(14-17)21(3)10-5-4-6-11-21/h4-6,9-10,15-17H,7-8,11-14,22H2,1-3H3
InChIKeyLMHFVGOQNPBINZ-UHFFFAOYSA-N
XLogP5.51
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.49
LogP ≤ 55.51
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 3,5-dimethyl-2-[3-(1-methylcyclohexa-2,4-dien-1-yl)cyclohex-3-en-1-yl]cyclohexen-1-amine?
The IUPAC name of 3,5-dimethyl-2-[3-(1-methylcyclohexa-2,4-dien-1-yl)cyclohex-3-en-1-yl]cyclohexen-1-amine (CID 71235731) is 3,5-dimethyl-2-[3-(1-methylcyclohexa-2,4-dien-1-yl)cyclohex-3-en-1-yl]cyclohexen-1-amine.
What is the SMILES notation for 3,5-dimethyl-2-[3-(1-methylcyclohexa-2,4-dien-1-yl)cyclohex-3-en-1-yl]cyclohexen-1-amine?
The canonical SMILES for 3,5-dimethyl-2-[3-(1-methylcyclohexa-2,4-dien-1-yl)cyclohex-3-en-1-yl]cyclohexen-1-amine is CC1CC(N)=C(C2CCC=C(C3(C)C=CC=CC3)C2)C(C)C1.
What is the InChIKey of 3,5-dimethyl-2-[3-(1-methylcyclohexa-2,4-dien-1-yl)cyclohex-3-en-1-yl]cyclohexen-1-amine?
The InChIKey is LMHFVGOQNPBINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N/c1-15-12-16(2)20(19(22)13-15)17-8-7-9-18(14-17)21(3)10-5-4-6-11-21/h4-6,9-10,15-17H,7-8,11-14,22H2,1-3H3.
What are the key properties of 3,5-dimethyl-2-[3-(1-methylcyclohexa-2,4-dien-1-yl)cyclohex-3-en-1-yl]cyclohexen-1-amine?
3,5-dimethyl-2-[3-(1-methylcyclohexa-2,4-dien-1-yl)cyclohex-3-en-1-yl]cyclohexen-1-amine has a molecular weight of 297.49 g/mol, XLogP of 5.51, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-2-[3-(1-methylcyclohexa-2,4-dien-1-yl)cyclohex-3-en-1-yl]cyclohexen-1-amine is sourced from PubChem (CID 71235731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).