4-bromo-2-[[1-(hydroxymethyl)cyclohexyl]amino]benzonitrile

C14H17BrN2O — CID 114905281

IUPAC4-bromo-2-[[1-(hydroxymethyl)cyclohexyl]amino]benzonitrile
SMILESN#Cc1ccc(Br)cc1NC1(CO)CCCCC1
InChIInChI=1S/C14H17BrN2O/c15-12-5-4-11(9-16)13(8-12)17-14(10-18)6-2-1-3-7-14/h4-5,8,17-18H,1-3,6-7,10H2
InChIKeyHTYWRTOXAZDKNG-UHFFFAOYSA-N
MW309.21 g/mol
LogP3.43
Rot. Bonds3

About 4-bromo-2-[[1-(hydroxymethyl)cyclohexyl]amino]benzonitrile

4-bromo-2-[[1-(hydroxymethyl)cyclohexyl]amino]benzonitrile (PubChem CID 114905281) has the molecular formula C14H17BrN2O and a molecular weight of 309.21 g/mol. Its IUPAC name is 4-bromo-2-[[1-(hydroxymethyl)cyclohexyl]amino]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[[1-(hydroxymethyl)cyclohexyl]amino]benzonitrile
PubChem CID114905281
Molecular FormulaC14H17BrN2O
Molecular Weight309.21 g/mol
Exact Mass308.05
IUPAC Name4-bromo-2-[[1-(hydroxymethyl)cyclohexyl]amino]benzonitrile
SMILESN#Cc1ccc(Br)cc1NC1(CO)CCCCC1
InChIInChI=1S/C14H17BrN2O/c15-12-5-4-11(9-16)13(8-12)17-14(10-18)6-2-1-3-7-14/h4-5,8,17-18H,1-3,6-7,10H2
InChIKeyHTYWRTOXAZDKNG-UHFFFAOYSA-N
XLogP3.43
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-2-[[1-(hydroxymethyl)cyclopentyl]amino]benzonitrile
CID 63083467
4-bromo-2-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile
CID 114902140
[1-(5-bromo-2-nitroanilino)cyclohexyl]methanol
CID 65343189
5-amino-2-[[1-(hydroxymethyl)cyclohexyl]amino]benzonitrile
CID 55087026
3-bromo-4-[[1-(hydroxymethyl)cyclohexyl]amino]benzonitrile
CID 82810399
1-[(5-bromo-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid
CID 114901165
[1-(4-bromo-2-nitroanilino)cyclopentyl]methanol
CID 62518867
2-[[4-(hydroxymethyl)oxan-4-yl]amino]-4-methylbenzonitrile
CID 106299844
2-[1-(2-cyano-5-methylanilino)cyclopentyl]acetic acid
CID 64701166
1-[2-(5-bromo-2-cyanoanilino)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 107797184
4-[[1-(hydroxymethyl)cyclohexyl]amino]-3-methylbenzonitrile
CID 62521501
1-(4-bromo-2-cyanoanilino)cycloheptane-1-carboxylic acid
CID 114890032

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[1-(hydroxymethyl)cyclohexyl]amino]benzonitrile?
The IUPAC name of 4-bromo-2-[[1-(hydroxymethyl)cyclohexyl]amino]benzonitrile (CID 114905281) is 4-bromo-2-[[1-(hydroxymethyl)cyclohexyl]amino]benzonitrile.
What is the SMILES notation for 4-bromo-2-[[1-(hydroxymethyl)cyclohexyl]amino]benzonitrile?
The canonical SMILES for 4-bromo-2-[[1-(hydroxymethyl)cyclohexyl]amino]benzonitrile is N#Cc1ccc(Br)cc1NC1(CO)CCCCC1.
What is the InChIKey of 4-bromo-2-[[1-(hydroxymethyl)cyclohexyl]amino]benzonitrile?
The InChIKey is HTYWRTOXAZDKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O/c15-12-5-4-11(9-16)13(8-12)17-14(10-18)6-2-1-3-7-14/h4-5,8,17-18H,1-3,6-7,10H2.
What are the key properties of 4-bromo-2-[[1-(hydroxymethyl)cyclohexyl]amino]benzonitrile?
4-bromo-2-[[1-(hydroxymethyl)cyclohexyl]amino]benzonitrile has a molecular weight of 309.21 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[1-(hydroxymethyl)cyclohexyl]amino]benzonitrile is sourced from PubChem (CID 114905281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).