3-amino-4-[1-(5-chlorothiophen-2-yl)ethylamino]benzonitrile

C13H12ClN3S — CID 54955056

IUPAC3-amino-4-[1-(5-chlorothiophen-2-yl)ethylamino]benzonitrile
SMILESCC(Nc1ccc(C#N)cc1N)c1ccc(Cl)s1
InChIInChI=1S/C13H12ClN3S/c1-8(12-4-5-13(14)18-12)17-11-3-2-9(7-15)6-10(11)16/h2-6,8,17H,16H2,1H3
InChIKeyCTROXOWYHWBWRP-UHFFFAOYSA-N
MW277.78 g/mol
LogP4.03
Rot. Bonds3

About 3-amino-4-[1-(5-chlorothiophen-2-yl)ethylamino]benzonitrile

3-amino-4-[1-(5-chlorothiophen-2-yl)ethylamino]benzonitrile (PubChem CID 54955056) has the molecular formula C13H12ClN3S and a molecular weight of 277.78 g/mol. Its IUPAC name is 3-amino-4-[1-(5-chlorothiophen-2-yl)ethylamino]benzonitrile.

Molecular Properties

Compound Name3-amino-4-[1-(5-chlorothiophen-2-yl)ethylamino]benzonitrile
PubChem CID54955056
Molecular FormulaC13H12ClN3S
Molecular Weight277.78 g/mol
Exact Mass277.04
IUPAC Name3-amino-4-[1-(5-chlorothiophen-2-yl)ethylamino]benzonitrile
SMILESCC(Nc1ccc(C#N)cc1N)c1ccc(Cl)s1
InChIInChI=1S/C13H12ClN3S/c1-8(12-4-5-13(14)18-12)17-11-3-2-9(7-15)6-10(11)16/h2-6,8,17H,16H2,1H3
InChIKeyCTROXOWYHWBWRP-UHFFFAOYSA-N
XLogP4.03
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.78
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-N-[1-(5-chlorothiophen-2-yl)ethyl]-4-methylsulfonylbenzene-1,2-diamine
CID 61468882
1-N-[1-(5-chlorothiophen-2-yl)ethyl]-2-iodobenzene-1,4-diamine
CID 66093344
2-amino-3-[1-(5-chlorothiophen-2-yl)ethylamino]benzonitrile
CID 104716465
4-[1-(5-chlorothiophen-2-yl)ethylamino]-3,5-difluorobenzonitrile
CID 78988488
6-[1-(5-chlorothiophen-2-yl)ethylamino]pyridine-3-carbonitrile
CID 55025215
4-N-[1-(5-chlorothiophen-2-yl)ethyl]pyridine-3,4-diamine
CID 61469011
3-amino-4-[[(2S)-butan-2-yl]amino]benzonitrile
CID 93094061
5-amino-2-[1-(5-chlorothiophen-2-yl)ethylamino]pyridine-3-carbonitrile
CID 54954353
4-N-[1-(5-chlorothiophen-2-yl)ethyl]-2-methylbenzene-1,4-diamine
CID 54954956
3-amino-4-[[(2S)-pentan-2-yl]amino]benzonitrile
CID 93094065
6-N-[1-(5-chlorothiophen-2-yl)ethyl]-1H-indazole-5,6-diamine
CID 107489383
3-amino-4-(4-hydroxybutan-2-ylamino)benzonitrile
CID 83177951

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[1-(5-chlorothiophen-2-yl)ethylamino]benzonitrile?
The IUPAC name of 3-amino-4-[1-(5-chlorothiophen-2-yl)ethylamino]benzonitrile (CID 54955056) is 3-amino-4-[1-(5-chlorothiophen-2-yl)ethylamino]benzonitrile.
What is the SMILES notation for 3-amino-4-[1-(5-chlorothiophen-2-yl)ethylamino]benzonitrile?
The canonical SMILES for 3-amino-4-[1-(5-chlorothiophen-2-yl)ethylamino]benzonitrile is CC(Nc1ccc(C#N)cc1N)c1ccc(Cl)s1.
What is the InChIKey of 3-amino-4-[1-(5-chlorothiophen-2-yl)ethylamino]benzonitrile?
The InChIKey is CTROXOWYHWBWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3S/c1-8(12-4-5-13(14)18-12)17-11-3-2-9(7-15)6-10(11)16/h2-6,8,17H,16H2,1H3.
What are the key properties of 3-amino-4-[1-(5-chlorothiophen-2-yl)ethylamino]benzonitrile?
3-amino-4-[1-(5-chlorothiophen-2-yl)ethylamino]benzonitrile has a molecular weight of 277.78 g/mol, XLogP of 4.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[1-(5-chlorothiophen-2-yl)ethylamino]benzonitrile is sourced from PubChem (CID 54955056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).