5-chloro-2-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile

C15H19ClN2O — CID 112697546

IUPAC5-chloro-2-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile
SMILESN#Cc1cc(Cl)ccc1NCC1(CO)CCCCC1
InChIInChI=1S/C15H19ClN2O/c16-13-4-5-14(12(8-13)9-17)18-10-15(11-19)6-2-1-3-7-15/h4-5,8,18-19H,1-3,6-7,10-11H2
InChIKeyZHMZEKSZYJTHCK-UHFFFAOYSA-N
MW278.78 g/mol
LogP3.57
Rot. Bonds4

About 5-chloro-2-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile

5-chloro-2-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile (PubChem CID 112697546) has the molecular formula C15H19ClN2O and a molecular weight of 278.78 g/mol. Its IUPAC name is 5-chloro-2-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile.

Molecular Properties

Compound Name5-chloro-2-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile
PubChem CID112697546
Molecular FormulaC15H19ClN2O
Molecular Weight278.78 g/mol
Exact Mass278.12
IUPAC Name5-chloro-2-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile
SMILESN#Cc1cc(Cl)ccc1NCC1(CO)CCCCC1
InChIInChI=1S/C15H19ClN2O/c16-13-4-5-14(12(8-13)9-17)18-10-15(11-19)6-2-1-3-7-15/h4-5,8,18-19H,1-3,6-7,10-11H2
InChIKeyZHMZEKSZYJTHCK-UHFFFAOYSA-N
XLogP3.57
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.78
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-2-[[1-(2-hydroxyethyl)cyclobutyl]methylamino]benzonitrile
CID 133376054
2-[[1-(hydroxymethyl)cyclohexyl]methylamino]-5-methylbenzonitrile
CID 107927763
1-[(4-chloro-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid
CID 115436174
5-fluoro-2-[[1-(hydroxymethyl)cyclopropyl]methylamino]benzonitrile
CID 79479526
4-bromo-2-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile
CID 114902140
5-chloro-2-cyano-N-[[1-(hydroxymethyl)cyclopentyl]methyl]benzenesulfonamide
CID 115362906
2-chloro-6-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile
CID 103966844
2-bromo-3-fluoro-4-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile
CID 107533899
2-chloro-6-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile
CID 115360414
2-amino-3-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile
CID 113444816
2-[1-[(2-chloro-4-cyanoanilino)methyl]cyclohexyl]acetic acid
CID 63093076
4-chloro-2-[(1-hydroxycyclobutyl)methylamino]benzonitrile
CID 115669087

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile?
The IUPAC name of 5-chloro-2-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile (CID 112697546) is 5-chloro-2-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile.
What is the SMILES notation for 5-chloro-2-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile?
The canonical SMILES for 5-chloro-2-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile is N#Cc1cc(Cl)ccc1NCC1(CO)CCCCC1.
What is the InChIKey of 5-chloro-2-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile?
The InChIKey is ZHMZEKSZYJTHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O/c16-13-4-5-14(12(8-13)9-17)18-10-15(11-19)6-2-1-3-7-15/h4-5,8,18-19H,1-3,6-7,10-11H2.
What are the key properties of 5-chloro-2-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile?
5-chloro-2-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile has a molecular weight of 278.78 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile is sourced from PubChem (CID 112697546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).