2-bromo-6-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile

C15H19BrN2O — CID 114881316

IUPAC2-bromo-6-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile
SMILESN#Cc1c(Br)cccc1NCC1(CO)CCCCC1
InChIInChI=1S/C15H19BrN2O/c16-13-5-4-6-14(12(13)9-17)18-10-15(11-19)7-2-1-3-8-15/h4-6,18-19H,1-3,7-8,10-11H2
InChIKeyFQCBDVXPVLYREV-UHFFFAOYSA-N
MW323.23 g/mol
LogP3.68
Rot. Bonds4

About 2-bromo-6-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile

2-bromo-6-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile (PubChem CID 114881316) has the molecular formula C15H19BrN2O and a molecular weight of 323.23 g/mol. Its IUPAC name is 2-bromo-6-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile.

Molecular Properties

Compound Name2-bromo-6-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile
PubChem CID114881316
Molecular FormulaC15H19BrN2O
Molecular Weight323.23 g/mol
Exact Mass322.07
IUPAC Name2-bromo-6-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile
SMILESN#Cc1c(Br)cccc1NCC1(CO)CCCCC1
InChIInChI=1S/C15H19BrN2O/c16-13-5-4-6-14(12(13)9-17)18-10-15(11-19)7-2-1-3-8-15/h4-6,18-19H,1-3,7-8,10-11H2
InChIKeyFQCBDVXPVLYREV-UHFFFAOYSA-N
XLogP3.68
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[(3-bromo-2-cyanoanilino)methyl]cyclohexyl]acetic acid
CID 114880107
2-chloro-6-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile
CID 103966844
2-chloro-6-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile
CID 115360414
2-bromo-6-[(1-hydroxycyclobutyl)methylamino]benzonitrile
CID 114884527
1-[(3-bromo-2-cyanoanilino)methyl]cyclopentane-1-carboxylic acid
CID 114880319
2-amino-3-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile
CID 113444816
4-bromo-2-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile
CID 114902140
2-bromo-6-[[1-(hydroxymethyl)cyclopropyl]amino]benzonitrile
CID 114881424
2-bromo-3-fluoro-4-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile
CID 107533899
1-(3-bromo-2-cyanoanilino)cyclopropane-1-carboxylic acid
CID 114880227
[1-[[(3-bromo-4-pyridinyl)amino]methyl]cyclohexyl]methanol
CID 104777217
5-chloro-2-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile
CID 112697546

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile?
The IUPAC name of 2-bromo-6-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile (CID 114881316) is 2-bromo-6-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile.
What is the SMILES notation for 2-bromo-6-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile?
The canonical SMILES for 2-bromo-6-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile is N#Cc1c(Br)cccc1NCC1(CO)CCCCC1.
What is the InChIKey of 2-bromo-6-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile?
The InChIKey is FQCBDVXPVLYREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O/c16-13-5-4-6-14(12(13)9-17)18-10-15(11-19)7-2-1-3-8-15/h4-6,18-19H,1-3,7-8,10-11H2.
What are the key properties of 2-bromo-6-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile?
2-bromo-6-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile has a molecular weight of 323.23 g/mol, XLogP of 3.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile is sourced from PubChem (CID 114881316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).