3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one

C31H54N4O4 — CID 6455505

IUPAC3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one
SMILESCC1(C)CC(N)CC(C)(CN)C1.O=C1CCCCCO1.O=C=NC1CCC(CC2CCC(N=C=O)CC2)CC1
InChIInChI=1S/C15H22N2O2.C10H22N2.C6H10O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;1-9(2)4-8(12)5-10(3,6-9)7-11;7-6-4-2-1-3-5-8-6/h12-15H,1-9H2;8H,4-7,11-12H2,1-3H3;1-5H2
InChIKeyJXOUEHYHBZRCQK-UHFFFAOYSA-N
MW546.80 g/mol
LogP5.76
Rot. Bonds5

About 3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one

3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one (PubChem CID 6455505) has the molecular formula C31H54N4O4 and a molecular weight of 546.80 g/mol. Its IUPAC name is 3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one.

Molecular Properties

Compound Name3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one
PubChem CID6455505
Molecular FormulaC31H54N4O4
Molecular Weight546.80 g/mol
Exact Mass546.41
IUPAC Name3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one
SMILESCC1(C)CC(N)CC(C)(CN)C1.O=C1CCCCCO1.O=C=NC1CCC(CC2CCC(N=C=O)CC2)CC1
InChIInChI=1S/C15H22N2O2.C10H22N2.C6H10O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;1-9(2)4-8(12)5-10(3,6-9)7-11;7-6-4-2-1-3-5-8-6/h12-15H,1-9H2;8H,4-7,11-12H2,1-3H3;1-5H2
InChIKeyJXOUEHYHBZRCQK-UHFFFAOYSA-N
XLogP5.76
TPSA137.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.80
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one with MolForge

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Launch Full Analysis

Related Compounds

2-Aminoethanol;3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;2-ethyl-2-(hydroxymethyl)propane-1,3-diol;2-(2-hydroxyethoxy)ethanol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one
CID 176193
4-[(4-Aminocyclohexyl)methyl]cyclohexan-1-amine;3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;2-(2-hydroxyethoxy)ethanol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one
CID 170852551
3-(Aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;butane-1,4-diol;hexanedioic acid;hexane-1,6-diol;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane
CID 170852952
Ethane-1,2-diamine;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one
CID 6452264

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one?
The IUPAC name of 3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one (CID 6455505) is 3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one.
What is the SMILES notation for 3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one?
The canonical SMILES for 3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one is CC1(C)CC(N)CC(C)(CN)C1.O=C1CCCCCO1.O=C=NC1CCC(CC2CCC(N=C=O)CC2)CC1.
What is the InChIKey of 3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one?
The InChIKey is JXOUEHYHBZRCQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2.C10H22N2.C6H10O2/c18-10-16-14-5-1-12(2-6-14)9-13-3-7-15(8-4-13)17-11-19;1-9(2)4-8(12)5-10(3,6-9)7-11;7-6-4-2-1-3-5-8-6/h12-15H,1-9H2;8H,4-7,11-12H2,1-3H3;1-5H2.
What are the key properties of 3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one?
3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one has a molecular weight of 546.80 g/mol, XLogP of 5.76, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-3,5,5-trimethylcyclohexan-1-amine;1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;oxepan-2-one is sourced from PubChem (CID 6455505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).