3-[4-(2-aminoethyl)-4,5-dimethylcyclohexen-1-yl]-5-methoxy-N-methylpentan-1-amine

C17H34N2O — CID 71182686

IUPAC3-[4-(2-aminoethyl)-4,5-dimethylcyclohexen-1-yl]-5-methoxy-N-methylpentan-1-amine
SMILESCNCCC(CCOC)C1=CCC(C)(CCN)C(C)C1
InChIInChI=1S/C17H34N2O/c1-14-13-16(5-8-17(14,2)9-10-18)15(6-11-19-3)7-12-20-4/h5,14-15,19H,6-13,18H2,1-4H3
InChIKeyQBIWSSVEVZXMKN-UHFFFAOYSA-N
MW282.47 g/mol
LogP2.96
Rot. Bonds9

About 3-[4-(2-aminoethyl)-4,5-dimethylcyclohexen-1-yl]-5-methoxy-N-methylpentan-1-amine

3-[4-(2-aminoethyl)-4,5-dimethylcyclohexen-1-yl]-5-methoxy-N-methylpentan-1-amine (PubChem CID 71182686) has the molecular formula C17H34N2O and a molecular weight of 282.47 g/mol. Its IUPAC name is 3-[4-(2-aminoethyl)-4,5-dimethylcyclohexen-1-yl]-5-methoxy-N-methylpentan-1-amine.

Molecular Properties

Compound Name3-[4-(2-aminoethyl)-4,5-dimethylcyclohexen-1-yl]-5-methoxy-N-methylpentan-1-amine
PubChem CID71182686
Molecular FormulaC17H34N2O
Molecular Weight282.47 g/mol
Exact Mass282.27
IUPAC Name3-[4-(2-aminoethyl)-4,5-dimethylcyclohexen-1-yl]-5-methoxy-N-methylpentan-1-amine
SMILESCNCCC(CCOC)C1=CCC(C)(CCN)C(C)C1
InChIInChI=1S/C17H34N2O/c1-14-13-16(5-8-17(14,2)9-10-18)15(6-11-19-3)7-12-20-4/h5,14-15,19H,6-13,18H2,1-4H3
InChIKeyQBIWSSVEVZXMKN-UHFFFAOYSA-N
XLogP2.96
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.47
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[4-(2-aminoethyl)-4,5-dimethylcyclohexen-1-yl]-5-methoxy-N-methylpentan-1-amine?
The IUPAC name of 3-[4-(2-aminoethyl)-4,5-dimethylcyclohexen-1-yl]-5-methoxy-N-methylpentan-1-amine (CID 71182686) is 3-[4-(2-aminoethyl)-4,5-dimethylcyclohexen-1-yl]-5-methoxy-N-methylpentan-1-amine.
What is the SMILES notation for 3-[4-(2-aminoethyl)-4,5-dimethylcyclohexen-1-yl]-5-methoxy-N-methylpentan-1-amine?
The canonical SMILES for 3-[4-(2-aminoethyl)-4,5-dimethylcyclohexen-1-yl]-5-methoxy-N-methylpentan-1-amine is CNCCC(CCOC)C1=CCC(C)(CCN)C(C)C1.
What is the InChIKey of 3-[4-(2-aminoethyl)-4,5-dimethylcyclohexen-1-yl]-5-methoxy-N-methylpentan-1-amine?
The InChIKey is QBIWSSVEVZXMKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N2O/c1-14-13-16(5-8-17(14,2)9-10-18)15(6-11-19-3)7-12-20-4/h5,14-15,19H,6-13,18H2,1-4H3.
What are the key properties of 3-[4-(2-aminoethyl)-4,5-dimethylcyclohexen-1-yl]-5-methoxy-N-methylpentan-1-amine?
3-[4-(2-aminoethyl)-4,5-dimethylcyclohexen-1-yl]-5-methoxy-N-methylpentan-1-amine has a molecular weight of 282.47 g/mol, XLogP of 2.96, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-aminoethyl)-4,5-dimethylcyclohexen-1-yl]-5-methoxy-N-methylpentan-1-amine is sourced from PubChem (CID 71182686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).