3-methyl-2-[(3-methylcyclohexyl)methylidene]-N-propylbutan-1-amine

C16H31N — CID 113247518

IUPAC3-methyl-2-[(3-methylcyclohexyl)methylidene]-N-propylbutan-1-amine
SMILESCCCNCC(=CC1CCCC(C)C1)C(C)C
InChIInChI=1S/C16H31N/c1-5-9-17-12-16(13(2)3)11-15-8-6-7-14(4)10-15/h11,13-15,17H,5-10,12H2,1-4H3
InChIKeyQWIWDPQGCWMKCM-UHFFFAOYSA-N
MW237.43 g/mol
LogP4.39
Rot. Bonds6

About 3-methyl-2-[(3-methylcyclohexyl)methylidene]-N-propylbutan-1-amine

3-methyl-2-[(3-methylcyclohexyl)methylidene]-N-propylbutan-1-amine (PubChem CID 113247518) has the molecular formula C16H31N and a molecular weight of 237.43 g/mol. Its IUPAC name is 3-methyl-2-[(3-methylcyclohexyl)methylidene]-N-propylbutan-1-amine.

Molecular Properties

Compound Name3-methyl-2-[(3-methylcyclohexyl)methylidene]-N-propylbutan-1-amine
PubChem CID113247518
Molecular FormulaC16H31N
Molecular Weight237.43 g/mol
Exact Mass237.25
IUPAC Name3-methyl-2-[(3-methylcyclohexyl)methylidene]-N-propylbutan-1-amine
SMILESCCCNCC(=CC1CCCC(C)C1)C(C)C
InChIInChI=1S/C16H31N/c1-5-9-17-12-16(13(2)3)11-15-8-6-7-14(4)10-15/h11,13-15,17H,5-10,12H2,1-4H3
InChIKeyQWIWDPQGCWMKCM-UHFFFAOYSA-N
XLogP4.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.43
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(3-methylcyclohexyl)methylidene]-N-propylbutan-1-amine?
The IUPAC name of 3-methyl-2-[(3-methylcyclohexyl)methylidene]-N-propylbutan-1-amine (CID 113247518) is 3-methyl-2-[(3-methylcyclohexyl)methylidene]-N-propylbutan-1-amine.
What is the SMILES notation for 3-methyl-2-[(3-methylcyclohexyl)methylidene]-N-propylbutan-1-amine?
The canonical SMILES for 3-methyl-2-[(3-methylcyclohexyl)methylidene]-N-propylbutan-1-amine is CCCNCC(=CC1CCCC(C)C1)C(C)C.
What is the InChIKey of 3-methyl-2-[(3-methylcyclohexyl)methylidene]-N-propylbutan-1-amine?
The InChIKey is QWIWDPQGCWMKCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N/c1-5-9-17-12-16(13(2)3)11-15-8-6-7-14(4)10-15/h11,13-15,17H,5-10,12H2,1-4H3.
What are the key properties of 3-methyl-2-[(3-methylcyclohexyl)methylidene]-N-propylbutan-1-amine?
3-methyl-2-[(3-methylcyclohexyl)methylidene]-N-propylbutan-1-amine has a molecular weight of 237.43 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(3-methylcyclohexyl)methylidene]-N-propylbutan-1-amine is sourced from PubChem (CID 113247518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).