(4S)-4,5-dimethyl-N-(4-methylcyclohexen-1-yl)-N-(4-methylcyclohex-3-en-1-yl)cyclohex-2-en-1-amine

C22H35N — CID 71096929

IUPAC(4S)-4,5-dimethyl-N-(4-methylcyclohexen-1-yl)-N-(4-methylcyclohex-3-en-1-yl)cyclohex-2-en-1-amine
SMILESCC1=CCC(N(C2=CCC(C)CC2)C2C=C[C@@H](C)C(C)C2)CC1
InChIInChI=1S/C22H35N/c1-16-5-10-20(11-6-16)23(21-12-7-17(2)8-13-21)22-14-9-18(3)19(4)15-22/h5,9,12,14,17-20,22H,6-8,10-11,13,15H2,1-4H3/t17?,18-,19?,20?,22?/m1/s1
InChIKeyAHLXHMKLTQWSAD-RWAPRYRQSA-N
MW313.53 g/mol
LogP6.09
Rot. Bonds3

About (4S)-4,5-dimethyl-N-(4-methylcyclohexen-1-yl)-N-(4-methylcyclohex-3-en-1-yl)cyclohex-2-en-1-amine

(4S)-4,5-dimethyl-N-(4-methylcyclohexen-1-yl)-N-(4-methylcyclohex-3-en-1-yl)cyclohex-2-en-1-amine (PubChem CID 71096929) has the molecular formula C22H35N and a molecular weight of 313.53 g/mol. Its IUPAC name is (4S)-4,5-dimethyl-N-(4-methylcyclohexen-1-yl)-N-(4-methylcyclohex-3-en-1-yl)cyclohex-2-en-1-amine.

Molecular Properties

Compound Name(4S)-4,5-dimethyl-N-(4-methylcyclohexen-1-yl)-N-(4-methylcyclohex-3-en-1-yl)cyclohex-2-en-1-amine
PubChem CID71096929
Molecular FormulaC22H35N
Molecular Weight313.53 g/mol
Exact Mass313.28
IUPAC Name(4S)-4,5-dimethyl-N-(4-methylcyclohexen-1-yl)-N-(4-methylcyclohex-3-en-1-yl)cyclohex-2-en-1-amine
SMILESCC1=CCC(N(C2=CCC(C)CC2)C2C=C[C@@H](C)C(C)C2)CC1
InChIInChI=1S/C22H35N/c1-16-5-10-20(11-6-16)23(21-12-7-17(2)8-13-21)22-14-9-18(3)19(4)15-22/h5,9,12,14,17-20,22H,6-8,10-11,13,15H2,1-4H3/t17?,18-,19?,20?,22?/m1/s1
InChIKeyAHLXHMKLTQWSAD-RWAPRYRQSA-N
XLogP6.09
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.53
LogP ≤ 56.09
H-Bond Donors ≤ 50
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 (4S)-4,5-dimethyl-N-(4-methylcyclohexen-1-yl)-N-(4-methylcyclohex-3-en-1-yl)cyclohex-2-en-1-amine?
The IUPAC name of (4S)-4,5-dimethyl-N-(4-methylcyclohexen-1-yl)-N-(4-methylcyclohex-3-en-1-yl)cyclohex-2-en-1-amine (CID 71096929) is (4S)-4,5-dimethyl-N-(4-methylcyclohexen-1-yl)-N-(4-methylcyclohex-3-en-1-yl)cyclohex-2-en-1-amine.
What is the SMILES notation for (4S)-4,5-dimethyl-N-(4-methylcyclohexen-1-yl)-N-(4-methylcyclohex-3-en-1-yl)cyclohex-2-en-1-amine?
The canonical SMILES for (4S)-4,5-dimethyl-N-(4-methylcyclohexen-1-yl)-N-(4-methylcyclohex-3-en-1-yl)cyclohex-2-en-1-amine is CC1=CCC(N(C2=CCC(C)CC2)C2C=C[C@@H](C)C(C)C2)CC1.
What is the InChIKey of (4S)-4,5-dimethyl-N-(4-methylcyclohexen-1-yl)-N-(4-methylcyclohex-3-en-1-yl)cyclohex-2-en-1-amine?
The InChIKey is AHLXHMKLTQWSAD-RWAPRYRQSA-N. The full InChI is InChI=1S/C22H35N/c1-16-5-10-20(11-6-16)23(21-12-7-17(2)8-13-21)22-14-9-18(3)19(4)15-22/h5,9,12,14,17-20,22H,6-8,10-11,13,15H2,1-4H3/t17?,18-,19?,20?,22?/m1/s1.
What are the key properties of (4S)-4,5-dimethyl-N-(4-methylcyclohexen-1-yl)-N-(4-methylcyclohex-3-en-1-yl)cyclohex-2-en-1-amine?
(4S)-4,5-dimethyl-N-(4-methylcyclohexen-1-yl)-N-(4-methylcyclohex-3-en-1-yl)cyclohex-2-en-1-amine has a molecular weight of 313.53 g/mol, XLogP of 6.09, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4,5-dimethyl-N-(4-methylcyclohexen-1-yl)-N-(4-methylcyclohex-3-en-1-yl)cyclohex-2-en-1-amine is sourced from PubChem (CID 71096929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).