4-bromo-2-[cyclopropyl(thiophen-3-ylmethyl)amino]benzonitrile

C15H13BrN2S — CID 114901541

IUPAC4-bromo-2-[cyclopropyl(thiophen-3-ylmethyl)amino]benzonitrile
SMILESN#Cc1ccc(Br)cc1N(Cc1ccsc1)C1CC1
InChIInChI=1S/C15H13BrN2S/c16-13-2-1-12(8-17)15(7-13)18(14-3-4-14)9-11-5-6-19-10-11/h1-2,5-7,10,14H,3-4,9H2
InChIKeyZFBKLIORAJDYPZ-UHFFFAOYSA-N
MW333.25 g/mol
LogP4.55
Rot. Bonds4

About 4-bromo-2-[cyclopropyl(thiophen-3-ylmethyl)amino]benzonitrile

4-bromo-2-[cyclopropyl(thiophen-3-ylmethyl)amino]benzonitrile (PubChem CID 114901541) has the molecular formula C15H13BrN2S and a molecular weight of 333.25 g/mol. Its IUPAC name is 4-bromo-2-[cyclopropyl(thiophen-3-ylmethyl)amino]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[cyclopropyl(thiophen-3-ylmethyl)amino]benzonitrile
PubChem CID114901541
Molecular FormulaC15H13BrN2S
Molecular Weight333.25 g/mol
Exact Mass332.00
IUPAC Name4-bromo-2-[cyclopropyl(thiophen-3-ylmethyl)amino]benzonitrile
SMILESN#Cc1ccc(Br)cc1N(Cc1ccsc1)C1CC1
InChIInChI=1S/C15H13BrN2S/c16-13-2-1-12(8-17)15(7-13)18(14-3-4-14)9-11-5-6-19-10-11/h1-2,5-7,10,14H,3-4,9H2
InChIKeyZFBKLIORAJDYPZ-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

2-[cyclopropyl(thiophen-3-ylmethyl)amino]benzonitrile
CID 61435368
4-[cyclopropyl(thiophen-3-ylmethyl)amino]-2,3-difluorobenzonitrile
CID 107933466
4-bromo-1-N-cyclopropyl-1-N-(thiophen-3-ylmethyl)benzene-1,2-diamine
CID 55135535
2-(2-aminoethyl)-5-bromo-N-cyclopropyl-N-(thiophen-3-ylmethyl)aniline
CID 63785701
1-[3-bromo-4-[cyclopropyl(thiophen-3-ylmethyl)amino]phenyl]ethanone
CID 63533701
4-bromo-2-[cyclopropyl(methyl)amino]benzonitrile
CID 114901416
5-bromo-2-[cyclopropyl(thiophen-2-ylmethyl)amino]benzonitrile
CID 114890523
3-bromo-4-[cyclopropyl(thiophen-3-ylmethyl)amino]benzenecarboximidamide
CID 82799106
1-N-cyclopropyl-4-fluoro-1-N-(thiophen-3-ylmethyl)benzene-1,2-diamine
CID 61434045
3-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]-2-fluorobenzonitrile
CID 103912099
5-bromo-2-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]aniline
CID 79712882
6-N-cyclopropyl-6-N-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6,7-diamine
CID 61434094

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[cyclopropyl(thiophen-3-ylmethyl)amino]benzonitrile?
The IUPAC name of 4-bromo-2-[cyclopropyl(thiophen-3-ylmethyl)amino]benzonitrile (CID 114901541) is 4-bromo-2-[cyclopropyl(thiophen-3-ylmethyl)amino]benzonitrile.
What is the SMILES notation for 4-bromo-2-[cyclopropyl(thiophen-3-ylmethyl)amino]benzonitrile?
The canonical SMILES for 4-bromo-2-[cyclopropyl(thiophen-3-ylmethyl)amino]benzonitrile is N#Cc1ccc(Br)cc1N(Cc1ccsc1)C1CC1.
What is the InChIKey of 4-bromo-2-[cyclopropyl(thiophen-3-ylmethyl)amino]benzonitrile?
The InChIKey is ZFBKLIORAJDYPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2S/c16-13-2-1-12(8-17)15(7-13)18(14-3-4-14)9-11-5-6-19-10-11/h1-2,5-7,10,14H,3-4,9H2.
What are the key properties of 4-bromo-2-[cyclopropyl(thiophen-3-ylmethyl)amino]benzonitrile?
4-bromo-2-[cyclopropyl(thiophen-3-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 4-bromo-2-[cyclopropyl(thiophen-3-ylmethyl)amino]benzonitrile is sourced from PubChem (CID 114901541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).