1-(1-methoxy-4,4-dimethylcyclohexyl)-N-propylhex-4-yn-1-amine

C18H33NO — CID 116769667

IUPAC1-(1-methoxy-4,4-dimethylcyclohexyl)-N-propylhex-4-yn-1-amine
SMILESCC#CCCC(NCCC)C1(OC)CCC(C)(C)CC1
InChIInChI=1S/C18H33NO/c1-6-8-9-10-16(19-15-7-2)18(20-5)13-11-17(3,4)12-14-18/h16,19H,7,9-15H2,1-5H3
InChIKeyDZVOAPYPTSGGQC-UHFFFAOYSA-N
MW279.47 g/mol
LogP4.14
Rot. Bonds7

About 1-(1-methoxy-4,4-dimethylcyclohexyl)-N-propylhex-4-yn-1-amine

1-(1-methoxy-4,4-dimethylcyclohexyl)-N-propylhex-4-yn-1-amine (PubChem CID 116769667) has the molecular formula C18H33NO and a molecular weight of 279.47 g/mol. Its IUPAC name is 1-(1-methoxy-4,4-dimethylcyclohexyl)-N-propylhex-4-yn-1-amine.

Molecular Properties

Compound Name1-(1-methoxy-4,4-dimethylcyclohexyl)-N-propylhex-4-yn-1-amine
PubChem CID116769667
Molecular FormulaC18H33NO
Molecular Weight279.47 g/mol
Exact Mass279.26
IUPAC Name1-(1-methoxy-4,4-dimethylcyclohexyl)-N-propylhex-4-yn-1-amine
SMILESCC#CCCC(NCCC)C1(OC)CCC(C)(C)CC1
InChIInChI=1S/C18H33NO/c1-6-8-9-10-16(19-15-7-2)18(20-5)13-11-17(3,4)12-14-18/h16,19H,7,9-15H2,1-5H3
InChIKeyDZVOAPYPTSGGQC-UHFFFAOYSA-N
XLogP4.14
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.47
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methoxy-4,4-dimethylcyclohexyl)-N-propylhex-4-yn-1-amine?
The IUPAC name of 1-(1-methoxy-4,4-dimethylcyclohexyl)-N-propylhex-4-yn-1-amine (CID 116769667) is 1-(1-methoxy-4,4-dimethylcyclohexyl)-N-propylhex-4-yn-1-amine.
What is the SMILES notation for 1-(1-methoxy-4,4-dimethylcyclohexyl)-N-propylhex-4-yn-1-amine?
The canonical SMILES for 1-(1-methoxy-4,4-dimethylcyclohexyl)-N-propylhex-4-yn-1-amine is CC#CCCC(NCCC)C1(OC)CCC(C)(C)CC1.
What is the InChIKey of 1-(1-methoxy-4,4-dimethylcyclohexyl)-N-propylhex-4-yn-1-amine?
The InChIKey is DZVOAPYPTSGGQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO/c1-6-8-9-10-16(19-15-7-2)18(20-5)13-11-17(3,4)12-14-18/h16,19H,7,9-15H2,1-5H3.
What are the key properties of 1-(1-methoxy-4,4-dimethylcyclohexyl)-N-propylhex-4-yn-1-amine?
1-(1-methoxy-4,4-dimethylcyclohexyl)-N-propylhex-4-yn-1-amine has a molecular weight of 279.47 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methoxy-4,4-dimethylcyclohexyl)-N-propylhex-4-yn-1-amine is sourced from PubChem (CID 116769667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).