4-bromo-2-[[cyclopentyl(thiophen-2-yl)methyl]amino]benzonitrile

C17H17BrN2S — CID 107797499

IUPAC4-bromo-2-[[cyclopentyl(thiophen-2-yl)methyl]amino]benzonitrile
SMILESN#Cc1ccc(Br)cc1NC(c1cccs1)C1CCCC1
InChIInChI=1S/C17H17BrN2S/c18-14-8-7-13(11-19)15(10-14)20-17(12-4-1-2-5-12)16-6-3-9-21-16/h3,6-10,12,17,20H,1-2,4-5H2
InChIKeyMXSNIMUSUHNHTE-UHFFFAOYSA-N
MW361.31 g/mol
LogP5.73
Rot. Bonds4

About 4-bromo-2-[[cyclopentyl(thiophen-2-yl)methyl]amino]benzonitrile

4-bromo-2-[[cyclopentyl(thiophen-2-yl)methyl]amino]benzonitrile (PubChem CID 107797499) has the molecular formula C17H17BrN2S and a molecular weight of 361.31 g/mol. Its IUPAC name is 4-bromo-2-[[cyclopentyl(thiophen-2-yl)methyl]amino]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[[cyclopentyl(thiophen-2-yl)methyl]amino]benzonitrile
PubChem CID107797499
Molecular FormulaC17H17BrN2S
Molecular Weight361.31 g/mol
Exact Mass360.03
IUPAC Name4-bromo-2-[[cyclopentyl(thiophen-2-yl)methyl]amino]benzonitrile
SMILESN#Cc1ccc(Br)cc1NC(c1cccs1)C1CCCC1
InChIInChI=1S/C17H17BrN2S/c18-14-8-7-13(11-19)15(10-14)20-17(12-4-1-2-5-12)16-6-3-9-21-16/h3,6-10,12,17,20H,1-2,4-5H2
InChIKeyMXSNIMUSUHNHTE-UHFFFAOYSA-N
XLogP5.73
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.31
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-[[cyclopropyl(thiophen-2-yl)methyl]amino]benzonitrile
CID 107797507
4-bromo-2-(1-cyclohexylpropylamino)benzonitrile
CID 114901777
4-bromo-N-[cyclopentyl(thiophen-2-yl)methyl]-2,5-difluoroaniline
CID 107609695
N-[cyclopentyl(thiophen-2-yl)methyl]-2-nitroaniline
CID 43785516
2-bromo-N-[cyclopropyl(thiophen-2-yl)methyl]aniline
CID 54982930
N-[cyclopentyl(thiophen-2-yl)methyl]-2,3,5-trifluoroaniline
CID 63477350
1-(4-bromophenyl)-N-[cyclopentyl(thiophen-2-yl)methyl]ethanamine
CID 43740581
1-(3-bromophenyl)-N-[cyclopentyl(thiophen-2-yl)methyl]ethanamine
CID 43740628
2,6-dichloro-N-[cyclopentyl(thiophen-2-yl)methyl]aniline
CID 65469886
N-[cyclopentyl(thiophen-2-yl)methyl]cyclopropanamine
CID 43754683
1-(4-bromothiophen-2-yl)-N-[cyclopentyl(thiophen-2-yl)methyl]ethanamine
CID 107354206
N-[cyclopentyl(thiophen-2-yl)methyl]-4-methylaniline
CID 43765836

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[cyclopentyl(thiophen-2-yl)methyl]amino]benzonitrile?
The IUPAC name of 4-bromo-2-[[cyclopentyl(thiophen-2-yl)methyl]amino]benzonitrile (CID 107797499) is 4-bromo-2-[[cyclopentyl(thiophen-2-yl)methyl]amino]benzonitrile.
What is the SMILES notation for 4-bromo-2-[[cyclopentyl(thiophen-2-yl)methyl]amino]benzonitrile?
The canonical SMILES for 4-bromo-2-[[cyclopentyl(thiophen-2-yl)methyl]amino]benzonitrile is N#Cc1ccc(Br)cc1NC(c1cccs1)C1CCCC1.
What is the InChIKey of 4-bromo-2-[[cyclopentyl(thiophen-2-yl)methyl]amino]benzonitrile?
The InChIKey is MXSNIMUSUHNHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2S/c18-14-8-7-13(11-19)15(10-14)20-17(12-4-1-2-5-12)16-6-3-9-21-16/h3,6-10,12,17,20H,1-2,4-5H2.
What are the key properties of 4-bromo-2-[[cyclopentyl(thiophen-2-yl)methyl]amino]benzonitrile?
4-bromo-2-[[cyclopentyl(thiophen-2-yl)methyl]amino]benzonitrile has a molecular weight of 361.31 g/mol, XLogP of 5.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[cyclopentyl(thiophen-2-yl)methyl]amino]benzonitrile is sourced from PubChem (CID 107797499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).