3-chloro-4-[(3-hydroxycyclohexyl)methylamino]benzonitrile

C14H17ClN2O — CID 114147400

IUPAC3-chloro-4-[(3-hydroxycyclohexyl)methylamino]benzonitrile
SMILESN#Cc1ccc(NCC2CCCC(O)C2)c(Cl)c1
InChIInChI=1S/C14H17ClN2O/c15-13-7-10(8-16)4-5-14(13)17-9-11-2-1-3-12(18)6-11/h4-5,7,11-12,17-18H,1-3,6,9H2
InChIKeyBOBPZEGBUOBPBB-UHFFFAOYSA-N
MW264.76 g/mol
LogP3.17
Rot. Bonds3

About 3-chloro-4-[(3-hydroxycyclohexyl)methylamino]benzonitrile

3-chloro-4-[(3-hydroxycyclohexyl)methylamino]benzonitrile (PubChem CID 114147400) has the molecular formula C14H17ClN2O and a molecular weight of 264.76 g/mol. Its IUPAC name is 3-chloro-4-[(3-hydroxycyclohexyl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(3-hydroxycyclohexyl)methylamino]benzonitrile
PubChem CID114147400
Molecular FormulaC14H17ClN2O
Molecular Weight264.76 g/mol
Exact Mass264.10
IUPAC Name3-chloro-4-[(3-hydroxycyclohexyl)methylamino]benzonitrile
SMILESN#Cc1ccc(NCC2CCCC(O)C2)c(Cl)c1
InChIInChI=1S/C14H17ClN2O/c15-13-7-10(8-16)4-5-14(13)17-9-11-2-1-3-12(18)6-11/h4-5,7,11-12,17-18H,1-3,6,9H2
InChIKeyBOBPZEGBUOBPBB-UHFFFAOYSA-N
XLogP3.17
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-tert-butylcyclohexyl)methylamino]-3-chlorobenzonitrile
CID 107807374
3-chloro-4-[[(3-hydroxycyclopentyl)methylamino]methyl]benzonitrile
CID 106129842
2-[(3-hydroxycyclohexyl)methylamino]-4-methylbenzonitrile
CID 114147390
4-(2-bicyclo[2.2.1]heptanylmethylamino)-3-chlorobenzonitrile
CID 63683009
4-(cyclobutylmethylamino)-3-methoxybenzonitrile
CID 104843580
4-chloro-2-[(3-hydroxycyclopentyl)methylamino]benzonitrile
CID 103269778
2,4-dichloro-N-(cyclobutylmethyl)aniline
CID 65458024
4-cyano-N-[[(1R,3R)-3-hydroxycyclohexyl]methyl]benzenesulfonamide
CID 97239465
4-[(3-hydroxycyclohexyl)methylamino]pyridine-2-carbonitrile
CID 106129313
3-chloro-4-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzonitrile
CID 107807172
3-chloro-4-[(1-hydroxycyclohexyl)methylamino]benzonitrile
CID 65110580
4-[(3-hydroxycyclopentyl)methylamino]naphthalene-1-carbonitrile
CID 106128337

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(3-hydroxycyclohexyl)methylamino]benzonitrile?
The IUPAC name of 3-chloro-4-[(3-hydroxycyclohexyl)methylamino]benzonitrile (CID 114147400) is 3-chloro-4-[(3-hydroxycyclohexyl)methylamino]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(3-hydroxycyclohexyl)methylamino]benzonitrile?
The canonical SMILES for 3-chloro-4-[(3-hydroxycyclohexyl)methylamino]benzonitrile is N#Cc1ccc(NCC2CCCC(O)C2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(3-hydroxycyclohexyl)methylamino]benzonitrile?
The InChIKey is BOBPZEGBUOBPBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O/c15-13-7-10(8-16)4-5-14(13)17-9-11-2-1-3-12(18)6-11/h4-5,7,11-12,17-18H,1-3,6,9H2.
What are the key properties of 3-chloro-4-[(3-hydroxycyclohexyl)methylamino]benzonitrile?
3-chloro-4-[(3-hydroxycyclohexyl)methylamino]benzonitrile has a molecular weight of 264.76 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(3-hydroxycyclohexyl)methylamino]benzonitrile is sourced from PubChem (CID 114147400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).