4-[(6-methylcyclohex-3-en-1-yl)methoxy]-N-propan-2-ylpentan-1-amine

C16H31NO — CID 62456281

IUPAC4-[(6-methylcyclohex-3-en-1-yl)methoxy]-N-propan-2-ylpentan-1-amine
SMILESCC(C)NCCCC(C)OCC1CC=CCC1C
InChIInChI=1S/C16H31NO/c1-13(2)17-11-7-9-15(4)18-12-16-10-6-5-8-14(16)3/h5-6,13-17H,7-12H2,1-4H3
InChIKeyTVQSZWVJDCTOGO-UHFFFAOYSA-N
MW253.43 g/mol
LogP3.77
Rot. Bonds8

About 4-[(6-methylcyclohex-3-en-1-yl)methoxy]-N-propan-2-ylpentan-1-amine

4-[(6-methylcyclohex-3-en-1-yl)methoxy]-N-propan-2-ylpentan-1-amine (PubChem CID 62456281) has the molecular formula C16H31NO and a molecular weight of 253.43 g/mol. Its IUPAC name is 4-[(6-methylcyclohex-3-en-1-yl)methoxy]-N-propan-2-ylpentan-1-amine.

Molecular Properties

Compound Name4-[(6-methylcyclohex-3-en-1-yl)methoxy]-N-propan-2-ylpentan-1-amine
PubChem CID62456281
Molecular FormulaC16H31NO
Molecular Weight253.43 g/mol
Exact Mass253.24
IUPAC Name4-[(6-methylcyclohex-3-en-1-yl)methoxy]-N-propan-2-ylpentan-1-amine
SMILESCC(C)NCCCC(C)OCC1CC=CCC1C
InChIInChI=1S/C16H31NO/c1-13(2)17-11-7-9-15(4)18-12-16-10-6-5-8-14(16)3/h5-6,13-17H,7-12H2,1-4H3
InChIKeyTVQSZWVJDCTOGO-UHFFFAOYSA-N
XLogP3.77
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 53.77
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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Frequently Asked Questions

What is the IUPAC name of 4-[(6-methylcyclohex-3-en-1-yl)methoxy]-N-propan-2-ylpentan-1-amine?
The IUPAC name of 4-[(6-methylcyclohex-3-en-1-yl)methoxy]-N-propan-2-ylpentan-1-amine (CID 62456281) is 4-[(6-methylcyclohex-3-en-1-yl)methoxy]-N-propan-2-ylpentan-1-amine.
What is the SMILES notation for 4-[(6-methylcyclohex-3-en-1-yl)methoxy]-N-propan-2-ylpentan-1-amine?
The canonical SMILES for 4-[(6-methylcyclohex-3-en-1-yl)methoxy]-N-propan-2-ylpentan-1-amine is CC(C)NCCCC(C)OCC1CC=CCC1C.
What is the InChIKey of 4-[(6-methylcyclohex-3-en-1-yl)methoxy]-N-propan-2-ylpentan-1-amine?
The InChIKey is TVQSZWVJDCTOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO/c1-13(2)17-11-7-9-15(4)18-12-16-10-6-5-8-14(16)3/h5-6,13-17H,7-12H2,1-4H3.
What are the key properties of 4-[(6-methylcyclohex-3-en-1-yl)methoxy]-N-propan-2-ylpentan-1-amine?
4-[(6-methylcyclohex-3-en-1-yl)methoxy]-N-propan-2-ylpentan-1-amine has a molecular weight of 253.43 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-methylcyclohex-3-en-1-yl)methoxy]-N-propan-2-ylpentan-1-amine is sourced from PubChem (CID 62456281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).