1-(aminomethyl)-N-(2-methoxyethyl)-2,4,4-trimethylcyclohexan-1-amine

C13H28N2O — CID 81320431

IUPAC1-(aminomethyl)-N-(2-methoxyethyl)-2,4,4-trimethylcyclohexan-1-amine
SMILESCOCCNC1(CN)CCC(C)(C)CC1C
InChIInChI=1S/C13H28N2O/c1-11-9-12(2,3)5-6-13(11,10-14)15-7-8-16-4/h11,15H,5-10,14H2,1-4H3
InChIKeyMEKJLACWMTXDAD-UHFFFAOYSA-N
MW228.38 g/mol
LogP1.77
Rot. Bonds5

About 1-(aminomethyl)-N-(2-methoxyethyl)-2,4,4-trimethylcyclohexan-1-amine

1-(aminomethyl)-N-(2-methoxyethyl)-2,4,4-trimethylcyclohexan-1-amine (PubChem CID 81320431) has the molecular formula C13H28N2O and a molecular weight of 228.38 g/mol. Its IUPAC name is 1-(aminomethyl)-N-(2-methoxyethyl)-2,4,4-trimethylcyclohexan-1-amine.

Molecular Properties

Compound Name1-(aminomethyl)-N-(2-methoxyethyl)-2,4,4-trimethylcyclohexan-1-amine
PubChem CID81320431
Molecular FormulaC13H28N2O
Molecular Weight228.38 g/mol
Exact Mass228.22
IUPAC Name1-(aminomethyl)-N-(2-methoxyethyl)-2,4,4-trimethylcyclohexan-1-amine
SMILESCOCCNC1(CN)CCC(C)(C)CC1C
InChIInChI=1S/C13H28N2O/c1-11-9-12(2,3)5-6-13(11,10-14)15-7-8-16-4/h11,15H,5-10,14H2,1-4H3
InChIKeyMEKJLACWMTXDAD-UHFFFAOYSA-N
XLogP1.77
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-N-(2-methoxyethyl)-2,4,4-trimethylcyclohexan-1-amine?
The IUPAC name of 1-(aminomethyl)-N-(2-methoxyethyl)-2,4,4-trimethylcyclohexan-1-amine (CID 81320431) is 1-(aminomethyl)-N-(2-methoxyethyl)-2,4,4-trimethylcyclohexan-1-amine.
What is the SMILES notation for 1-(aminomethyl)-N-(2-methoxyethyl)-2,4,4-trimethylcyclohexan-1-amine?
The canonical SMILES for 1-(aminomethyl)-N-(2-methoxyethyl)-2,4,4-trimethylcyclohexan-1-amine is COCCNC1(CN)CCC(C)(C)CC1C.
What is the InChIKey of 1-(aminomethyl)-N-(2-methoxyethyl)-2,4,4-trimethylcyclohexan-1-amine?
The InChIKey is MEKJLACWMTXDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O/c1-11-9-12(2,3)5-6-13(11,10-14)15-7-8-16-4/h11,15H,5-10,14H2,1-4H3.
What are the key properties of 1-(aminomethyl)-N-(2-methoxyethyl)-2,4,4-trimethylcyclohexan-1-amine?
1-(aminomethyl)-N-(2-methoxyethyl)-2,4,4-trimethylcyclohexan-1-amine has a molecular weight of 228.38 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-N-(2-methoxyethyl)-2,4,4-trimethylcyclohexan-1-amine is sourced from PubChem (CID 81320431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).