5-bromo-2-[(2-methoxycyclohexyl)amino]benzonitrile

C14H17BrN2O — CID 82708321

IUPAC5-bromo-2-[(2-methoxycyclohexyl)amino]benzonitrile
SMILESCOC1CCCCC1Nc1ccc(Br)cc1C#N
InChIInChI=1S/C14H17BrN2O/c1-18-14-5-3-2-4-13(14)17-12-7-6-11(15)8-10(12)9-16/h6-8,13-14,17H,2-5H2,1H3
InChIKeyBLDIMSHGGLCQCS-UHFFFAOYSA-N
MW309.21 g/mol
LogP3.69
Rot. Bonds3

About 5-bromo-2-[(2-methoxycyclohexyl)amino]benzonitrile

5-bromo-2-[(2-methoxycyclohexyl)amino]benzonitrile (PubChem CID 82708321) has the molecular formula C14H17BrN2O and a molecular weight of 309.21 g/mol. Its IUPAC name is 5-bromo-2-[(2-methoxycyclohexyl)amino]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[(2-methoxycyclohexyl)amino]benzonitrile
PubChem CID82708321
Molecular FormulaC14H17BrN2O
Molecular Weight309.21 g/mol
Exact Mass308.05
IUPAC Name5-bromo-2-[(2-methoxycyclohexyl)amino]benzonitrile
SMILESCOC1CCCCC1Nc1ccc(Br)cc1C#N
InChIInChI=1S/C14H17BrN2O/c1-18-14-5-3-2-4-13(14)17-12-7-6-11(15)8-10(12)9-16/h6-8,13-14,17H,2-5H2,1H3
InChIKeyBLDIMSHGGLCQCS-UHFFFAOYSA-N
XLogP3.69
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-methoxycyclohexyl)amino]benzonitrile
CID 43762433
5-bromo-2-[(2-pyrrolidin-2-ylcyclohexyl)amino]benzonitrile
CID 82692143
2-[[2-(aminomethyl)cyclopentyl]amino]-5-bromobenzonitrile
CID 82707820
2-amino-3-[(2-methoxycyclopentyl)amino]benzonitrile
CID 113444746
2-[(2-aminocyclopropyl)amino]-5-bromobenzonitrile
CID 114893877
cis-(1R,2S)-2-(4-bromo-2-cyanoanilino)-N-methylcyclopentane-1-carboxamide
CID 129358528
4-[(2-methoxycyclohexyl)amino]-3-(trifluoromethyl)benzonitrile
CID 43781803
2-bromo-N-(2-methoxycyclohexyl)aniline
CID 43762670
4-bromo-2-[(2-hydroxycyclohexyl)amino]benzonitrile
CID 114905279
5-bromo-2-[(2,2-dimethylcyclopropyl)amino]benzonitrile
CID 114890613
2-[[(1R,2R)-2-aminocyclohexyl]amino]-4-bromobenzonitrile
CID 102738833
5-bromo-2-[(4,4-dimethylcycloheptyl)amino]benzonitrile
CID 82708566

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(2-methoxycyclohexyl)amino]benzonitrile?
The IUPAC name of 5-bromo-2-[(2-methoxycyclohexyl)amino]benzonitrile (CID 82708321) is 5-bromo-2-[(2-methoxycyclohexyl)amino]benzonitrile.
What is the SMILES notation for 5-bromo-2-[(2-methoxycyclohexyl)amino]benzonitrile?
The canonical SMILES for 5-bromo-2-[(2-methoxycyclohexyl)amino]benzonitrile is COC1CCCCC1Nc1ccc(Br)cc1C#N.
What is the InChIKey of 5-bromo-2-[(2-methoxycyclohexyl)amino]benzonitrile?
The InChIKey is BLDIMSHGGLCQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O/c1-18-14-5-3-2-4-13(14)17-12-7-6-11(15)8-10(12)9-16/h6-8,13-14,17H,2-5H2,1H3.
What are the key properties of 5-bromo-2-[(2-methoxycyclohexyl)amino]benzonitrile?
5-bromo-2-[(2-methoxycyclohexyl)amino]benzonitrile has a molecular weight of 309.21 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(2-methoxycyclohexyl)amino]benzonitrile is sourced from PubChem (CID 82708321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).