1-(aminomethyl)-N-[2-(2-methylprop-2-enoxy)ethyl]-3-(2-methylpropyl)cyclohexan-1-amine

C17H34N2O — CID 107429157

IUPAC1-(aminomethyl)-N-[2-(2-methylprop-2-enoxy)ethyl]-3-(2-methylpropyl)cyclohexan-1-amine
SMILESC=C(C)COCCNC1(CN)CCCC(CC(C)C)C1
InChIInChI=1S/C17H34N2O/c1-14(2)10-16-6-5-7-17(11-16,13-18)19-8-9-20-12-15(3)4/h14,16,19H,3,5-13,18H2,1-2,4H3
InChIKeyJPMDWOFBRAFSAC-UHFFFAOYSA-N
MW282.47 g/mol
LogP3.10
Rot. Bonds9

About 1-(aminomethyl)-N-[2-(2-methylprop-2-enoxy)ethyl]-3-(2-methylpropyl)cyclohexan-1-amine

1-(aminomethyl)-N-[2-(2-methylprop-2-enoxy)ethyl]-3-(2-methylpropyl)cyclohexan-1-amine (PubChem CID 107429157) has the molecular formula C17H34N2O and a molecular weight of 282.47 g/mol. Its IUPAC name is 1-(aminomethyl)-N-[2-(2-methylprop-2-enoxy)ethyl]-3-(2-methylpropyl)cyclohexan-1-amine.

Molecular Properties

Compound Name1-(aminomethyl)-N-[2-(2-methylprop-2-enoxy)ethyl]-3-(2-methylpropyl)cyclohexan-1-amine
PubChem CID107429157
Molecular FormulaC17H34N2O
Molecular Weight282.47 g/mol
Exact Mass282.27
IUPAC Name1-(aminomethyl)-N-[2-(2-methylprop-2-enoxy)ethyl]-3-(2-methylpropyl)cyclohexan-1-amine
SMILESC=C(C)COCCNC1(CN)CCCC(CC(C)C)C1
InChIInChI=1S/C17H34N2O/c1-14(2)10-16-6-5-7-17(11-16,13-18)19-8-9-20-12-15(3)4/h14,16,19H,3,5-13,18H2,1-2,4H3
InChIKeyJPMDWOFBRAFSAC-UHFFFAOYSA-N
XLogP3.10
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 ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1-(aminomethyl)-N-[2-(2-methylprop-2-enoxy)ethyl]-3-(2-methylpropyl)cyclohexan-1-amine?
The IUPAC name of 1-(aminomethyl)-N-[2-(2-methylprop-2-enoxy)ethyl]-3-(2-methylpropyl)cyclohexan-1-amine (CID 107429157) is 1-(aminomethyl)-N-[2-(2-methylprop-2-enoxy)ethyl]-3-(2-methylpropyl)cyclohexan-1-amine.
What is the SMILES notation for 1-(aminomethyl)-N-[2-(2-methylprop-2-enoxy)ethyl]-3-(2-methylpropyl)cyclohexan-1-amine?
The canonical SMILES for 1-(aminomethyl)-N-[2-(2-methylprop-2-enoxy)ethyl]-3-(2-methylpropyl)cyclohexan-1-amine is C=C(C)COCCNC1(CN)CCCC(CC(C)C)C1.
What is the InChIKey of 1-(aminomethyl)-N-[2-(2-methylprop-2-enoxy)ethyl]-3-(2-methylpropyl)cyclohexan-1-amine?
The InChIKey is JPMDWOFBRAFSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N2O/c1-14(2)10-16-6-5-7-17(11-16,13-18)19-8-9-20-12-15(3)4/h14,16,19H,3,5-13,18H2,1-2,4H3.
What are the key properties of 1-(aminomethyl)-N-[2-(2-methylprop-2-enoxy)ethyl]-3-(2-methylpropyl)cyclohexan-1-amine?
1-(aminomethyl)-N-[2-(2-methylprop-2-enoxy)ethyl]-3-(2-methylpropyl)cyclohexan-1-amine has a molecular weight of 282.47 g/mol, XLogP of 3.10, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-N-[2-(2-methylprop-2-enoxy)ethyl]-3-(2-methylpropyl)cyclohexan-1-amine is sourced from PubChem (CID 107429157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).