3,7-Dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nonan-1-amine

C20H39N — CID 445984

IUPAC3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nonan-1-amine
SMILESCC1=C(C(CCC1)(C)C)CCC(C)CCCC(C)CCN
InChIInChI=1S/C20H39N/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h16-17H,6-15,21H2,1-5H3
InChIKeyKTXJILOXJQRPSL-UHFFFAOYSA-N
MW293.50 g/mol
LogP6.20
Rot. Bonds9

About 3,7-Dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nonan-1-amine

3,7-Dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nonan-1-amine (PubChem CID 445984) has the molecular formula C20H39N and a molecular weight of 293.50 g/mol. Its IUPAC name is 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nonan-1-amine.

Molecular Properties

Compound Name3,7-Dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nonan-1-amine
PubChem CID445984
Molecular FormulaC20H39N
Molecular Weight293.50 g/mol
Exact Mass293.31
IUPAC Name3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nonan-1-amine
SMILESCC1=C(C(CCC1)(C)C)CCC(C)CCCC(C)CCN
InChIInChI=1S/C20H39N/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h16-17H,6-15,21H2,1-5H3
InChIKeyKTXJILOXJQRPSL-UHFFFAOYSA-N
XLogP6.20
TPSA26.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms21
Complexity327

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.50
LogP ≤ 56.20
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 3,7-Dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nonan-1-amine?
The IUPAC name of 3,7-Dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nonan-1-amine (CID 445984) is 3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nonan-1-amine.
What is the SMILES notation for 3,7-Dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nonan-1-amine?
The canonical SMILES for 3,7-Dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nonan-1-amine is CC1=C(C(CCC1)(C)C)CCC(C)CCCC(C)CCN.
What is the InChIKey of 3,7-Dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nonan-1-amine?
The InChIKey is KTXJILOXJQRPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h16-17H,6-15,21H2,1-5H3.
What are the key properties of 3,7-Dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nonan-1-amine?
3,7-Dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nonan-1-amine has a molecular weight of 293.50 g/mol, XLogP of 6.20, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-Dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nonan-1-amine is sourced from PubChem (CID 445984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).