3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;isocyanic acid

C12H24N4O2 — CID 88546072

IUPAC3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;isocyanic acid
SMILESCC1(C)CC(N)CC(C)(CN)C1.N=C=O.N=C=O
InChIInChI=1S/C10H22N2.2CHNO/c1-9(2)4-8(12)5-10(3,6-9)7-11;2*2-1-3/h8H,4-7,11-12H2,1-3H3;2*2H
InChIKeyAEGFVSABLZSTNE-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.29
Rot. Bonds1

About 3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;isocyanic acid

3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;isocyanic acid (PubChem CID 88546072) has the molecular formula C12H24N4O2 and a molecular weight of 256.35 g/mol. Its IUPAC name is 3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;isocyanic acid.

Molecular Properties

Compound Name3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;isocyanic acid
PubChem CID88546072
Molecular FormulaC12H24N4O2
Molecular Weight256.35 g/mol
Exact Mass256.19
IUPAC Name3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;isocyanic acid
SMILESCC1(C)CC(N)CC(C)(CN)C1.N=C=O.N=C=O
InChIInChI=1S/C10H22N2.2CHNO/c1-9(2)4-8(12)5-10(3,6-9)7-11;2*2-1-3/h8H,4-7,11-12H2,1-3H3;2*2H
InChIKeyAEGFVSABLZSTNE-UHFFFAOYSA-N
XLogP1.29
TPSA133.88 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;isocyanic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;isocyanic acid?
The IUPAC name of 3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;isocyanic acid (CID 88546072) is 3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;isocyanic acid.
What is the SMILES notation for 3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;isocyanic acid?
The canonical SMILES for 3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;isocyanic acid is CC1(C)CC(N)CC(C)(CN)C1.N=C=O.N=C=O.
What is the InChIKey of 3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;isocyanic acid?
The InChIKey is AEGFVSABLZSTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2.2CHNO/c1-9(2)4-8(12)5-10(3,6-9)7-11;2*2-1-3/h8H,4-7,11-12H2,1-3H3;2*2H.
What are the key properties of 3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;isocyanic acid?
3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;isocyanic acid has a molecular weight of 256.35 g/mol, XLogP of 1.29, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;isocyanic acid is sourced from PubChem (CID 88546072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).