5-bromo-2-[cyclopropyl(thiophen-2-ylmethyl)amino]benzonitrile

C15H13BrN2S — CID 114890523

IUPAC5-bromo-2-[cyclopropyl(thiophen-2-ylmethyl)amino]benzonitrile
SMILESN#Cc1cc(Br)ccc1N(Cc1cccs1)C1CC1
InChIInChI=1S/C15H13BrN2S/c16-12-3-6-15(11(8-12)9-17)18(13-4-5-13)10-14-2-1-7-19-14/h1-3,6-8,13H,4-5,10H2
InChIKeyAVBYZEBBZSXXCX-UHFFFAOYSA-N
MW333.25 g/mol
LogP4.55
Rot. Bonds4

About 5-bromo-2-[cyclopropyl(thiophen-2-ylmethyl)amino]benzonitrile

5-bromo-2-[cyclopropyl(thiophen-2-ylmethyl)amino]benzonitrile (PubChem CID 114890523) has the molecular formula C15H13BrN2S and a molecular weight of 333.25 g/mol. Its IUPAC name is 5-bromo-2-[cyclopropyl(thiophen-2-ylmethyl)amino]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[cyclopropyl(thiophen-2-ylmethyl)amino]benzonitrile
PubChem CID114890523
Molecular FormulaC15H13BrN2S
Molecular Weight333.25 g/mol
Exact Mass332.00
IUPAC Name5-bromo-2-[cyclopropyl(thiophen-2-ylmethyl)amino]benzonitrile
SMILESN#Cc1cc(Br)ccc1N(Cc1cccs1)C1CC1
InChIInChI=1S/C15H13BrN2S/c16-12-3-6-15(11(8-12)9-17)18(13-4-5-13)10-14-2-1-7-19-14/h1-3,6-8,13H,4-5,10H2
InChIKeyAVBYZEBBZSXXCX-UHFFFAOYSA-N
XLogP4.55
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.25
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-1-N-cyclopropyl-1-N-(thiophen-2-ylmethyl)benzene-1,2-diamine
CID 61451094
4-bromo-N-cyclopropyl-2-nitro-N-(thiophen-2-ylmethyl)aniline
CID 63462686
1-[4-bromo-2-[cyclopropyl(thiophen-2-ylmethyl)amino]phenyl]ethanone
CID 82966803
5-bromo-2-[cyclopropyl(3-methylbutyl)amino]benzonitrile
CID 114890575
(1S)-1-[3-bromo-4-[cyclopropyl(thiophen-2-ylmethyl)amino]phenyl]ethanol
CID 78940254
1-N-cyclopropyl-1-N-(thiophen-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 61451030
4-[cyclopropyl(thiophen-2-ylmethyl)amino]pyridine-2-carbonitrile
CID 62936059
4-bromo-2-[cyclopropyl(thiophen-3-ylmethyl)amino]benzonitrile
CID 114901541
3-bromo-5-chloro-N-cyclopropyl-N-(thiophen-2-ylmethyl)pyridin-2-amine
CID 114836834
4-amino-3-[cyclopropyl(thiophen-2-ylmethyl)amino]benzamide
CID 63356225
4-N-cyclopropyl-4-N-(thiophen-2-ylmethyl)-2,1,3-benzoxadiazole-4,7-diamine
CID 61450921
6-[cyclopropyl(thiophen-2-ylmethyl)amino]pyridine-3-carbonitrile
CID 60733814

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[cyclopropyl(thiophen-2-ylmethyl)amino]benzonitrile?
The IUPAC name of 5-bromo-2-[cyclopropyl(thiophen-2-ylmethyl)amino]benzonitrile (CID 114890523) is 5-bromo-2-[cyclopropyl(thiophen-2-ylmethyl)amino]benzonitrile.
What is the SMILES notation for 5-bromo-2-[cyclopropyl(thiophen-2-ylmethyl)amino]benzonitrile?
The canonical SMILES for 5-bromo-2-[cyclopropyl(thiophen-2-ylmethyl)amino]benzonitrile is N#Cc1cc(Br)ccc1N(Cc1cccs1)C1CC1.
What is the InChIKey of 5-bromo-2-[cyclopropyl(thiophen-2-ylmethyl)amino]benzonitrile?
The InChIKey is AVBYZEBBZSXXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2S/c16-12-3-6-15(11(8-12)9-17)18(13-4-5-13)10-14-2-1-7-19-14/h1-3,6-8,13H,4-5,10H2.
What are the key properties of 5-bromo-2-[cyclopropyl(thiophen-2-ylmethyl)amino]benzonitrile?
5-bromo-2-[cyclopropyl(thiophen-2-ylmethyl)amino]benzonitrile has a molecular weight of 333.25 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[cyclopropyl(thiophen-2-ylmethyl)amino]benzonitrile is sourced from PubChem (CID 114890523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).