1-(3,5-dimethylcyclohex-3-en-1-yl)-N-(2-methylpropoxy)methanamine

C13H25NO — CID 103276997

IUPAC1-(3,5-dimethylcyclohex-3-en-1-yl)-N-(2-methylpropoxy)methanamine
SMILESCC1=CC(C)CC(CNOCC(C)C)C1
InChIInChI=1S/C13H25NO/c1-10(2)9-15-14-8-13-6-11(3)5-12(4)7-13/h5,10-11,13-14H,6-9H2,1-4H3
InChIKeyNHAVDYREBSQUNR-UHFFFAOYSA-N
MW211.35 g/mol
LogP3.16
Rot. Bonds5

About 1-(3,5-dimethylcyclohex-3-en-1-yl)-N-(2-methylpropoxy)methanamine

1-(3,5-dimethylcyclohex-3-en-1-yl)-N-(2-methylpropoxy)methanamine (PubChem CID 103276997) has the molecular formula C13H25NO and a molecular weight of 211.35 g/mol. Its IUPAC name is 1-(3,5-dimethylcyclohex-3-en-1-yl)-N-(2-methylpropoxy)methanamine.

Molecular Properties

Compound Name1-(3,5-dimethylcyclohex-3-en-1-yl)-N-(2-methylpropoxy)methanamine
PubChem CID103276997
Molecular FormulaC13H25NO
Molecular Weight211.35 g/mol
Exact Mass211.19
IUPAC Name1-(3,5-dimethylcyclohex-3-en-1-yl)-N-(2-methylpropoxy)methanamine
SMILESCC1=CC(C)CC(CNOCC(C)C)C1
InChIInChI=1S/C13H25NO/c1-10(2)9-15-14-8-13-6-11(3)5-12(4)7-13/h5,10-11,13-14H,6-9H2,1-4H3
InChIKeyNHAVDYREBSQUNR-UHFFFAOYSA-N
XLogP3.16
TPSA21.26 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 ≤ 53.16
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylcyclohex-3-en-1-yl)-N-(2-methylpropoxy)methanamine?
The IUPAC name of 1-(3,5-dimethylcyclohex-3-en-1-yl)-N-(2-methylpropoxy)methanamine (CID 103276997) is 1-(3,5-dimethylcyclohex-3-en-1-yl)-N-(2-methylpropoxy)methanamine.
What is the SMILES notation for 1-(3,5-dimethylcyclohex-3-en-1-yl)-N-(2-methylpropoxy)methanamine?
The canonical SMILES for 1-(3,5-dimethylcyclohex-3-en-1-yl)-N-(2-methylpropoxy)methanamine is CC1=CC(C)CC(CNOCC(C)C)C1.
What is the InChIKey of 1-(3,5-dimethylcyclohex-3-en-1-yl)-N-(2-methylpropoxy)methanamine?
The InChIKey is NHAVDYREBSQUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO/c1-10(2)9-15-14-8-13-6-11(3)5-12(4)7-13/h5,10-11,13-14H,6-9H2,1-4H3.
What are the key properties of 1-(3,5-dimethylcyclohex-3-en-1-yl)-N-(2-methylpropoxy)methanamine?
1-(3,5-dimethylcyclohex-3-en-1-yl)-N-(2-methylpropoxy)methanamine has a molecular weight of 211.35 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylcyclohex-3-en-1-yl)-N-(2-methylpropoxy)methanamine is sourced from PubChem (CID 103276997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).