2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-6-methylbenzonitrile

C14H18N2O — CID 107804318

IUPAC2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-6-methylbenzonitrile
SMILESCc1cccc(N[C@@H]2CCCC[C@H]2O)c1C#N
InChIInChI=1S/C14H18N2O/c1-10-5-4-7-12(11(10)9-15)16-13-6-2-3-8-14(13)17/h4-5,7,13-14,16-17H,2-3,6,8H2,1H3/t13-,14-/m1/s1
InChIKeyURHKSBTZEPYQHF-ZIAGYGMSSA-N
MW230.31 g/mol
LogP2.58
Rot. Bonds2

About 2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-6-methylbenzonitrile

2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-6-methylbenzonitrile (PubChem CID 107804318) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-6-methylbenzonitrile.

Molecular Properties

Compound Name2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-6-methylbenzonitrile
PubChem CID107804318
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-6-methylbenzonitrile
SMILESCc1cccc(N[C@@H]2CCCC[C@H]2O)c1C#N
InChIInChI=1S/C14H18N2O/c1-10-5-4-7-12(11(10)9-15)16-13-6-2-3-8-14(13)17/h4-5,7,13-14,16-17H,2-3,6,8H2,1H3/t13-,14-/m1/s1
InChIKeyURHKSBTZEPYQHF-ZIAGYGMSSA-N
XLogP2.58
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-6-[[2-(trifluoromethyl)cyclohexyl]amino]benzonitrile
CID 107803664
3-[(2-hydroxycycloheptyl)amino]-4-methylbenzonitrile
CID 62103743
2-methyl-6-(thian-4-ylamino)benzonitrile
CID 107803426
trans-(1R,2R)-2-(3-bromo-2-methylanilino)cyclohexan-1-ol
CID 107633800
2-[(3-methoxycyclohexyl)amino]-6-methylbenzonitrile
CID 114002933
2-methyl-6-[[3-(2-methylphenyl)cyclobutyl]amino]benzonitrile
CID 107803329
2-methyl-6-[(3,3,5,5-tetramethylcyclohexyl)amino]benzonitrile
CID 107803202
N-(2-cyano-3-methylphenyl)-2-(cyclopropylamino)acetamide
CID 107805022
N-(2-cyano-3-methylphenyl)bicyclo[3.1.0]hexane-6-carboxamide
CID 114003196
trans-(1R,2R)-2-(2,5-dimethylanilino)cyclohexan-1-ol
CID 15550734
2-(2-cyano-3-methylanilino)-N-cyclohexylpropanamide
CID 107804498
2-(2-chloro-6-methylanilino)cycloheptan-1-ol
CID 66253473

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-6-methylbenzonitrile?
The IUPAC name of 2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-6-methylbenzonitrile (CID 107804318) is 2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-6-methylbenzonitrile.
What is the SMILES notation for 2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-6-methylbenzonitrile?
The canonical SMILES for 2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-6-methylbenzonitrile is Cc1cccc(N[C@@H]2CCCC[C@H]2O)c1C#N.
What is the InChIKey of 2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-6-methylbenzonitrile?
The InChIKey is URHKSBTZEPYQHF-ZIAGYGMSSA-N. The full InChI is InChI=1S/C14H18N2O/c1-10-5-4-7-12(11(10)9-15)16-13-6-2-3-8-14(13)17/h4-5,7,13-14,16-17H,2-3,6,8H2,1H3/t13-,14-/m1/s1.
What are the key properties of 2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-6-methylbenzonitrile?
2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-6-methylbenzonitrile has a molecular weight of 230.31 g/mol, XLogP of 2.58, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2R)-2-hydroxycyclohexyl]amino]-6-methylbenzonitrile is sourced from PubChem (CID 107804318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).