4-(2-isocyanatoanilino)cyclohexan-1-ol

C13H16N2O2 — CID 169355216

IUPAC4-(2-isocyanatoanilino)cyclohexan-1-ol
SMILESO=C=Nc1ccccc1NC1CCC(O)CC1
InChIInChI=1S/C13H16N2O2/c16-9-14-12-3-1-2-4-13(12)15-10-5-7-11(17)8-6-10/h1-4,10-11,15,17H,5-8H2
InChIKeyGIAITHBYDDEWOL-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.37
Rot. Bonds3

About 4-(2-isocyanatoanilino)cyclohexan-1-ol

4-(2-isocyanatoanilino)cyclohexan-1-ol (PubChem CID 169355216) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 4-(2-isocyanatoanilino)cyclohexan-1-ol.

Molecular Properties

Compound Name4-(2-isocyanatoanilino)cyclohexan-1-ol
PubChem CID169355216
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name4-(2-isocyanatoanilino)cyclohexan-1-ol
SMILESO=C=Nc1ccccc1NC1CCC(O)CC1
InChIInChI=1S/C13H16N2O2/c16-9-14-12-3-1-2-4-13(12)15-10-5-7-11(17)8-6-10/h1-4,10-11,15,17H,5-8H2
InChIKeyGIAITHBYDDEWOL-UHFFFAOYSA-N
XLogP2.37
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-isocyanatophenyl)carbamic acid;hydrochloride
CID 88747466
4-(3-chloro-2-fluoroanilino)cyclohexan-1-ol
CID 106593601
N-[[2-[(4-hydroxycyclohexyl)amino]phenyl]methyl]-N-methylacetamide
CID 106593826
N-ethyl-2-[(4-hydroxycyclohexyl)amino]benzenesulfonamide
CID 43454387
4-[(4-hydroxycyclohexyl)amino]naphthalene-1-carbonitrile
CID 11514519
1-isocyanato-2-phenylbenzene;1-methylpiperidin-4-ol;(1-methylpiperidin-4-yl) N-(2-phenylphenyl)carbamate
CID 162021431
1-(2-acetylphenyl)-3-[4-(4-fluorophenoxy)cyclohexyl]urea;4-aminocyclohexan-1-ol;1,4-difluorobenzene;4-(4-fluorophenoxy)cyclohexan-1-amine;2-[[4-(4-fluorophenoxy)cyclohexyl]carbamoylamino]benzoic acid;methyl 2-isocyanatobenzoate
CID 158571704
2-(cyclopropylamino)benzamide
CID 119089293
2-[(4-hydroxycyclohexyl)amino]-6-(trifluoromethyl)benzonitrile
CID 141237421
dimethyl (E)-2-[2-[(4-hydroxycyclohexyl)amino]anilino]but-2-enedioate
CID 168567590
2-(chloromethyl)-N-cyclopropylaniline
CID 175153932
4-[(4-hydroxycyclohexyl)amino]-3-nitrobenzonitrile
CID 16796279

Frequently Asked Questions

What is the IUPAC name of 4-(2-isocyanatoanilino)cyclohexan-1-ol?
The IUPAC name of 4-(2-isocyanatoanilino)cyclohexan-1-ol (CID 169355216) is 4-(2-isocyanatoanilino)cyclohexan-1-ol.
What is the SMILES notation for 4-(2-isocyanatoanilino)cyclohexan-1-ol?
The canonical SMILES for 4-(2-isocyanatoanilino)cyclohexan-1-ol is O=C=Nc1ccccc1NC1CCC(O)CC1.
What is the InChIKey of 4-(2-isocyanatoanilino)cyclohexan-1-ol?
The InChIKey is GIAITHBYDDEWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c16-9-14-12-3-1-2-4-13(12)15-10-5-7-11(17)8-6-10/h1-4,10-11,15,17H,5-8H2.
What are the key properties of 4-(2-isocyanatoanilino)cyclohexan-1-ol?
4-(2-isocyanatoanilino)cyclohexan-1-ol has a molecular weight of 232.28 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-isocyanatoanilino)cyclohexan-1-ol is sourced from PubChem (CID 169355216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).