3-(15-methoxypentadecyl)-2,4,4-trimethylcyclohex-2-en-1-amine

C25H49NO — CID 162724301

IUPAC3-(15-methoxypentadecyl)-2,4,4-trimethylcyclohex-2-en-1-amine
SMILESCOCCCCCCCCCCCCCCCC1=C(C)C(N)CCC1(C)C
InChIInChI=1S/C25H49NO/c1-22-23(25(2,3)20-19-24(22)26)18-16-14-12-10-8-6-5-7-9-11-13-15-17-21-27-4/h24H,5-21,26H2,1-4H3
InChIKeyHGGFGKFLJCIEOR-UHFFFAOYSA-N
MW379.67 g/mol
LogP7.56
Rot. Bonds16

About 3-(15-methoxypentadecyl)-2,4,4-trimethylcyclohex-2-en-1-amine

3-(15-methoxypentadecyl)-2,4,4-trimethylcyclohex-2-en-1-amine (PubChem CID 162724301) has the molecular formula C25H49NO and a molecular weight of 379.67 g/mol. Its IUPAC name is 3-(15-methoxypentadecyl)-2,4,4-trimethylcyclohex-2-en-1-amine.

Molecular Properties

Compound Name3-(15-methoxypentadecyl)-2,4,4-trimethylcyclohex-2-en-1-amine
PubChem CID162724301
Molecular FormulaC25H49NO
Molecular Weight379.67 g/mol
Exact Mass379.38
IUPAC Name3-(15-methoxypentadecyl)-2,4,4-trimethylcyclohex-2-en-1-amine
SMILESCOCCCCCCCCCCCCCCCC1=C(C)C(N)CCC1(C)C
InChIInChI=1S/C25H49NO/c1-22-23(25(2,3)20-19-24(22)26)18-16-14-12-10-8-6-5-7-9-11-13-15-17-21-27-4/h24H,5-21,26H2,1-4H3
InChIKeyHGGFGKFLJCIEOR-UHFFFAOYSA-N
XLogP7.56
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.67
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(3-Methoxypropyl)-5,5-dimethylcyclohex-2-en-1-amine
CID 65176912
3-(1-Methoxypropan-2-yl)-5,5-dimethylcyclohex-2-en-1-amine
CID 65177087
5,5-Dimethyl-3-(oxan-4-ylmethyl)cyclohex-2-en-1-amine
CID 65177414
5,5-Dimethyl-3-(oxan-4-yl)cyclohex-2-en-1-amine
CID 65177524
3-(3-Ethoxypropyl)-5,5-dimethylcyclohex-2-en-1-amine
CID 65178070
3-(3-Methoxy-3-methylbutyl)-5,5-dimethylcyclohex-2-en-1-amine
CID 103037570
3-[3-(2-Methoxyethoxy)propyl]-5,5-dimethylcyclohex-2-en-1-amine
CID 103413763
3-(4-Methoxybutyl)-5,5-dimethylcyclohex-2-en-1-amine
CID 104650087
3-(4-Methoxybutan-2-yl)cyclohex-2-en-1-amine
CID 116499768
3-(4-Methoxybutan-2-yl)-5,5-dimethylcyclohex-2-en-1-amine
CID 116499769
2-Amino-4-(2,6,6-trimethylcyclohexen-1-yl)butan-1-ol
CID 170893201

Frequently Asked Questions

What is the IUPAC name of 3-(15-methoxypentadecyl)-2,4,4-trimethylcyclohex-2-en-1-amine?
The IUPAC name of 3-(15-methoxypentadecyl)-2,4,4-trimethylcyclohex-2-en-1-amine (CID 162724301) is 3-(15-methoxypentadecyl)-2,4,4-trimethylcyclohex-2-en-1-amine.
What is the SMILES notation for 3-(15-methoxypentadecyl)-2,4,4-trimethylcyclohex-2-en-1-amine?
The canonical SMILES for 3-(15-methoxypentadecyl)-2,4,4-trimethylcyclohex-2-en-1-amine is COCCCCCCCCCCCCCCCC1=C(C)C(N)CCC1(C)C.
What is the InChIKey of 3-(15-methoxypentadecyl)-2,4,4-trimethylcyclohex-2-en-1-amine?
The InChIKey is HGGFGKFLJCIEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H49NO/c1-22-23(25(2,3)20-19-24(22)26)18-16-14-12-10-8-6-5-7-9-11-13-15-17-21-27-4/h24H,5-21,26H2,1-4H3.
What are the key properties of 3-(15-methoxypentadecyl)-2,4,4-trimethylcyclohex-2-en-1-amine?
3-(15-methoxypentadecyl)-2,4,4-trimethylcyclohex-2-en-1-amine has a molecular weight of 379.67 g/mol, XLogP of 7.56, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(15-methoxypentadecyl)-2,4,4-trimethylcyclohex-2-en-1-amine is sourced from PubChem (CID 162724301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).