3-methyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]butan-1-amine

C13H25NO — CID 62455918

IUPAC3-methyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]butan-1-amine
SMILESCC(C)C(CN)OCC1CC=CCC1C
InChIInChI=1S/C13H25NO/c1-10(2)13(8-14)15-9-12-7-5-4-6-11(12)3/h4-5,10-13H,6-9,14H2,1-3H3
InChIKeyVQPYTPSHAZPCAP-UHFFFAOYSA-N
MW211.35 g/mol
LogP2.59
Rot. Bonds5

About 3-methyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]butan-1-amine

3-methyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]butan-1-amine (PubChem CID 62455918) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is 3-methyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]butan-1-amine.

Molecular Properties

Compound Name3-methyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]butan-1-amine
PubChem CID62455918
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name3-methyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]butan-1-amine
SMILESCC(C)C(CN)OCC1CC=CCC1C
InChIInChI=1S/C13H25NO/c1-10(2)13(8-14)15-9-12-7-5-4-6-11(12)3/h4-5,10-13H,6-9,14H2,1-3H3
InChIKeyVQPYTPSHAZPCAP-UHFFFAOYSA-N
XLogP2.59
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-methyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]butan-1-amine?
The IUPAC name of 3-methyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]butan-1-amine (CID 62455918) is 3-methyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]butan-1-amine.
What is the SMILES notation for 3-methyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]butan-1-amine?
The canonical SMILES for 3-methyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]butan-1-amine is CC(C)C(CN)OCC1CC=CCC1C.
What is the InChIKey of 3-methyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]butan-1-amine?
The InChIKey is VQPYTPSHAZPCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO/c1-10(2)13(8-14)15-9-12-7-5-4-6-11(12)3/h4-5,10-13H,6-9,14H2,1-3H3.
What are the key properties of 3-methyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]butan-1-amine?
3-methyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]butan-1-amine has a molecular weight of 211.35 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]butan-1-amine is sourced from PubChem (CID 62455918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).