N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-methoxypropan-1-amine

C13H25NO — CID 103276113

IUPACN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-methoxypropan-1-amine
SMILESCOCCCNCC1CC(C)=CC(C)C1
InChIInChI=1S/C13H25NO/c1-11-7-12(2)9-13(8-11)10-14-5-4-6-15-3/h7,11,13-14H,4-6,8-10H2,1-3H3
InChIKeyOUQMMJYDOWTLPX-UHFFFAOYSA-N
MW211.35 g/mol
LogP2.60
Rot. Bonds6

About N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-methoxypropan-1-amine

N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-methoxypropan-1-amine (PubChem CID 103276113) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-methoxypropan-1-amine.

Molecular Properties

Compound NameN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-methoxypropan-1-amine
PubChem CID103276113
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC NameN-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-methoxypropan-1-amine
SMILESCOCCCNCC1CC(C)=CC(C)C1
InChIInChI=1S/C13H25NO/c1-11-7-12(2)9-13(8-11)10-14-5-4-6-15-3/h7,11,13-14H,4-6,8-10H2,1-3H3
InChIKeyOUQMMJYDOWTLPX-UHFFFAOYSA-N
XLogP2.60
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.35
LogP ≤ 52.60
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 N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-methoxypropan-1-amine?
The IUPAC name of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-methoxypropan-1-amine (CID 103276113) is N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-methoxypropan-1-amine.
What is the SMILES notation for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-methoxypropan-1-amine?
The canonical SMILES for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-methoxypropan-1-amine is COCCCNCC1CC(C)=CC(C)C1.
What is the InChIKey of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-methoxypropan-1-amine?
The InChIKey is OUQMMJYDOWTLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO/c1-11-7-12(2)9-13(8-11)10-14-5-4-6-15-3/h7,11,13-14H,4-6,8-10H2,1-3H3.
What are the key properties of N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-methoxypropan-1-amine?
N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-methoxypropan-1-amine has a molecular weight of 211.35 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-3-methoxypropan-1-amine is sourced from PubChem (CID 103276113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).