5-bromo-2-[(2-pyrrolidin-2-ylcyclohexyl)amino]benzonitrile

C17H22BrN3 — CID 82692143

IUPAC5-bromo-2-[(2-pyrrolidin-2-ylcyclohexyl)amino]benzonitrile
SMILESN#Cc1cc(Br)ccc1NC1CCCCC1C1CCCN1
InChIInChI=1S/C17H22BrN3/c18-13-7-8-15(12(10-13)11-19)21-17-5-2-1-4-14(17)16-6-3-9-20-16/h7-8,10,14,16-17,20-21H,1-6,9H2
InChIKeyWHARBWZJOOASGX-UHFFFAOYSA-N
MW348.29 g/mol
LogP4.04
Rot. Bonds3

About 5-bromo-2-[(2-pyrrolidin-2-ylcyclohexyl)amino]benzonitrile

5-bromo-2-[(2-pyrrolidin-2-ylcyclohexyl)amino]benzonitrile (PubChem CID 82692143) has the molecular formula C17H22BrN3 and a molecular weight of 348.29 g/mol. Its IUPAC name is 5-bromo-2-[(2-pyrrolidin-2-ylcyclohexyl)amino]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[(2-pyrrolidin-2-ylcyclohexyl)amino]benzonitrile
PubChem CID82692143
Molecular FormulaC17H22BrN3
Molecular Weight348.29 g/mol
Exact Mass347.10
IUPAC Name5-bromo-2-[(2-pyrrolidin-2-ylcyclohexyl)amino]benzonitrile
SMILESN#Cc1cc(Br)ccc1NC1CCCCC1C1CCCN1
InChIInChI=1S/C17H22BrN3/c18-13-7-8-15(12(10-13)11-19)21-17-5-2-1-4-14(17)16-6-3-9-20-16/h7-8,10,14,16-17,20-21H,1-6,9H2
InChIKeyWHARBWZJOOASGX-UHFFFAOYSA-N
XLogP4.04
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.29
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-fluoro-N-(2-pyrrolidin-2-ylcyclohexyl)aniline
CID 79546354
4-bromo-2-fluoro-N-(2-piperidin-2-ylcyclohexyl)aniline
CID 79539388
2,5-dibromo-N-(2-piperidin-2-ylcyclohexyl)aniline
CID 79540376
5-bromo-2-fluoro-N-(2-pyrrolidin-2-ylcyclopentyl)aniline
CID 79544499
5-bromo-2-[(2-methoxycyclohexyl)amino]benzonitrile
CID 82708321
2-chloro-5-[(2-piperidin-2-ylcyclopentyl)amino]benzonitrile
CID 79537026
4-bromo-2,6-dichloro-N-(2-pyrrolidin-2-ylcyclohexyl)aniline
CID 79539499
4-chloro-2-fluoro-N-(2-pyrrolidin-2-ylcyclohexyl)aniline
CID 79549651
2-[[2-(aminomethyl)cyclopentyl]amino]-5-bromobenzonitrile
CID 82707820
4-bromo-2,3-dichloro-N-(2-pyrrolidin-2-ylcyclopentyl)aniline
CID 107787547
2-[(2-aminocyclopropyl)amino]-5-bromobenzonitrile
CID 114893877
2-fluoro-4-methyl-N-(2-pyrrolidin-2-ylcyclohexyl)aniline
CID 79546014

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(2-pyrrolidin-2-ylcyclohexyl)amino]benzonitrile?
The IUPAC name of 5-bromo-2-[(2-pyrrolidin-2-ylcyclohexyl)amino]benzonitrile (CID 82692143) is 5-bromo-2-[(2-pyrrolidin-2-ylcyclohexyl)amino]benzonitrile.
What is the SMILES notation for 5-bromo-2-[(2-pyrrolidin-2-ylcyclohexyl)amino]benzonitrile?
The canonical SMILES for 5-bromo-2-[(2-pyrrolidin-2-ylcyclohexyl)amino]benzonitrile is N#Cc1cc(Br)ccc1NC1CCCCC1C1CCCN1.
What is the InChIKey of 5-bromo-2-[(2-pyrrolidin-2-ylcyclohexyl)amino]benzonitrile?
The InChIKey is WHARBWZJOOASGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3/c18-13-7-8-15(12(10-13)11-19)21-17-5-2-1-4-14(17)16-6-3-9-20-16/h7-8,10,14,16-17,20-21H,1-6,9H2.
What are the key properties of 5-bromo-2-[(2-pyrrolidin-2-ylcyclohexyl)amino]benzonitrile?
5-bromo-2-[(2-pyrrolidin-2-ylcyclohexyl)amino]benzonitrile has a molecular weight of 348.29 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(2-pyrrolidin-2-ylcyclohexyl)amino]benzonitrile is sourced from PubChem (CID 82692143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).