2-bromo-4-(1-thiophen-2-ylpropylamino)benzonitrile

C14H13BrN2S — CID 107276105

IUPAC2-bromo-4-(1-thiophen-2-ylpropylamino)benzonitrile
SMILESCCC(Nc1ccc(C#N)c(Br)c1)c1cccs1
InChIInChI=1S/C14H13BrN2S/c1-2-13(14-4-3-7-18-14)17-11-6-5-10(9-16)12(15)8-11/h3-8,13,17H,2H2,1H3
InChIKeyBMZOHBBCIPBCOD-UHFFFAOYSA-N
MW321.24 g/mol
LogP4.95
Rot. Bonds4

About 2-bromo-4-(1-thiophen-2-ylpropylamino)benzonitrile

2-bromo-4-(1-thiophen-2-ylpropylamino)benzonitrile (PubChem CID 107276105) has the molecular formula C14H13BrN2S and a molecular weight of 321.24 g/mol. Its IUPAC name is 2-bromo-4-(1-thiophen-2-ylpropylamino)benzonitrile.

Molecular Properties

Compound Name2-bromo-4-(1-thiophen-2-ylpropylamino)benzonitrile
PubChem CID107276105
Molecular FormulaC14H13BrN2S
Molecular Weight321.24 g/mol
Exact Mass320.00
IUPAC Name2-bromo-4-(1-thiophen-2-ylpropylamino)benzonitrile
SMILESCCC(Nc1ccc(C#N)c(Br)c1)c1cccs1
InChIInChI=1S/C14H13BrN2S/c1-2-13(14-4-3-7-18-14)17-11-6-5-10(9-16)12(15)8-11/h3-8,13,17H,2H2,1H3
InChIKeyBMZOHBBCIPBCOD-UHFFFAOYSA-N
XLogP4.95
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.24
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-nitro-5-(1-thiophen-2-ylpropylamino)benzonitrile
CID 115500249
2-bromo-4-(2-ethylbutylamino)benzonitrile
CID 107276756
3-(1-thiophen-2-ylpropylamino)pyridazine-4-carbonitrile
CID 80510343
2-[4-(1-thiophen-2-ylpropylamino)phenoxy]acetonitrile
CID 43203333
N-(1-thiophen-2-ylpropyl)-3-(trifluoromethyl)aniline
CID 43103908
2,4-dibromo-N-(1-thiophen-2-ylpropyl)aniline
CID 43683003
2-bromo-4-(1,3-dihydroxypropan-2-ylamino)benzonitrile
CID 107276450
3-N,3-N,4-trimethyl-1-N-(1-thiophen-2-ylpropyl)benzene-1,3-diamine
CID 115377070
1-[2-amino-5-(1-thiophen-2-ylpropylamino)phenyl]ethanone
CID 104612544
4-chloro-3-nitro-N-(1-thiophen-2-ylpropyl)aniline
CID 43719388
2-bromo-4-(1-pyrazol-1-ylpropan-2-ylamino)benzonitrile
CID 107276062
2-bromo-4-chloro-N-(1-thiophen-2-ylpropyl)aniline
CID 81264228

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(1-thiophen-2-ylpropylamino)benzonitrile?
The IUPAC name of 2-bromo-4-(1-thiophen-2-ylpropylamino)benzonitrile (CID 107276105) is 2-bromo-4-(1-thiophen-2-ylpropylamino)benzonitrile.
What is the SMILES notation for 2-bromo-4-(1-thiophen-2-ylpropylamino)benzonitrile?
The canonical SMILES for 2-bromo-4-(1-thiophen-2-ylpropylamino)benzonitrile is CCC(Nc1ccc(C#N)c(Br)c1)c1cccs1.
What is the InChIKey of 2-bromo-4-(1-thiophen-2-ylpropylamino)benzonitrile?
The InChIKey is BMZOHBBCIPBCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2S/c1-2-13(14-4-3-7-18-14)17-11-6-5-10(9-16)12(15)8-11/h3-8,13,17H,2H2,1H3.
What are the key properties of 2-bromo-4-(1-thiophen-2-ylpropylamino)benzonitrile?
2-bromo-4-(1-thiophen-2-ylpropylamino)benzonitrile has a molecular weight of 321.24 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(1-thiophen-2-ylpropylamino)benzonitrile is sourced from PubChem (CID 107276105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).