3-[(3-isocyanatocyclohexyl)methyl]-N-methylcyclohexan-1-amine

C15H26N2O — CID 58764371

IUPAC3-[(3-isocyanatocyclohexyl)methyl]-N-methylcyclohexan-1-amine
SMILESCNC1CCCC(CC2CCCC(N=C=O)C2)C1
InChIInChI=1S/C15H26N2O/c1-16-14-6-2-4-12(9-14)8-13-5-3-7-15(10-13)17-11-18/h12-16H,2-10H2,1H3
InChIKeyPFRJYIDKVNQBGC-UHFFFAOYSA-N
MW250.39 g/mol
LogP3.05
Rot. Bonds4

About 3-[(3-isocyanatocyclohexyl)methyl]-N-methylcyclohexan-1-amine

3-[(3-isocyanatocyclohexyl)methyl]-N-methylcyclohexan-1-amine (PubChem CID 58764371) has the molecular formula C15H26N2O and a molecular weight of 250.39 g/mol. Its IUPAC name is 3-[(3-isocyanatocyclohexyl)methyl]-N-methylcyclohexan-1-amine.

Molecular Properties

Compound Name3-[(3-isocyanatocyclohexyl)methyl]-N-methylcyclohexan-1-amine
PubChem CID58764371
Molecular FormulaC15H26N2O
Molecular Weight250.39 g/mol
Exact Mass250.20
IUPAC Name3-[(3-isocyanatocyclohexyl)methyl]-N-methylcyclohexan-1-amine
SMILESCNC1CCCC(CC2CCCC(N=C=O)C2)C1
InChIInChI=1S/C15H26N2O/c1-16-14-6-2-4-12(9-14)8-13-5-3-7-15(10-13)17-11-18/h12-16H,2-10H2,1H3
InChIKeyPFRJYIDKVNQBGC-UHFFFAOYSA-N
XLogP3.05
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.39
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-isocyanato-3-[(3-isocyanatocycloheptyl)methyl]cycloheptane
CID 135184106
cis-(1R,3S)-3-ethyl-N-methylcyclohexan-1-amine
CID 129149436
2-chloro-1-(cyclohexylmethyl)-4-isocyanatocyclohexane
CID 156560207
1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;1-isocyanato-4-methylcyclohexane
CID 159620253
1,3,5-triisocyanatocycloheptane
CID 23117291
1-isocyanato-4-[(4-isocyanatocyclohexyl)methyl]cyclohexane;isocyanic acid
CID 87209238
2-(3-isocyanatocyclohexyl)ethenone
CID 141030781
N-methyl-3-(1-oxaspiro[4.4]nonan-2-ylmethyl)cycloheptan-1-amine
CID 102901315
(1R)-3-chloro-N-methylcyclohexan-1-amine
CID 134365842
1-[1-(3-isocyanatocyclohexyl)ethyl]-3,5-bis[1-(4-isocyanatocyclohexyl)ethyl]-1,3,5-triazinane-2,4,6-trione
CID 139781159
3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N-methylcyclohexan-1-amine
CID 79224118
N,3-dimethylcyclohexan-1-amine
CID 16771259

Frequently Asked Questions

What is the IUPAC name of 3-[(3-isocyanatocyclohexyl)methyl]-N-methylcyclohexan-1-amine?
The IUPAC name of 3-[(3-isocyanatocyclohexyl)methyl]-N-methylcyclohexan-1-amine (CID 58764371) is 3-[(3-isocyanatocyclohexyl)methyl]-N-methylcyclohexan-1-amine.
What is the SMILES notation for 3-[(3-isocyanatocyclohexyl)methyl]-N-methylcyclohexan-1-amine?
The canonical SMILES for 3-[(3-isocyanatocyclohexyl)methyl]-N-methylcyclohexan-1-amine is CNC1CCCC(CC2CCCC(N=C=O)C2)C1.
What is the InChIKey of 3-[(3-isocyanatocyclohexyl)methyl]-N-methylcyclohexan-1-amine?
The InChIKey is PFRJYIDKVNQBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O/c1-16-14-6-2-4-12(9-14)8-13-5-3-7-15(10-13)17-11-18/h12-16H,2-10H2,1H3.
What are the key properties of 3-[(3-isocyanatocyclohexyl)methyl]-N-methylcyclohexan-1-amine?
3-[(3-isocyanatocyclohexyl)methyl]-N-methylcyclohexan-1-amine has a molecular weight of 250.39 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-isocyanatocyclohexyl)methyl]-N-methylcyclohexan-1-amine is sourced from PubChem (CID 58764371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).