2-(4-bromothiophen-2-yl)-2-(propylamino)acetonitrile

C9H11BrN2S — CID 61345805

IUPAC2-(4-bromothiophen-2-yl)-2-(propylamino)acetonitrile
SMILESCCCNC(C#N)c1cc(Br)cs1
InChIInChI=1S/C9H11BrN2S/c1-2-3-12-8(5-11)9-4-7(10)6-13-9/h4,6,8,12H,2-3H2,1H3
InChIKeyOTPNLDLWWIQJSI-UHFFFAOYSA-N
MW259.17 g/mol
LogP3.07
Rot. Bonds4

About 2-(4-bromothiophen-2-yl)-2-(propylamino)acetonitrile

2-(4-bromothiophen-2-yl)-2-(propylamino)acetonitrile (PubChem CID 61345805) has the molecular formula C9H11BrN2S and a molecular weight of 259.17 g/mol. Its IUPAC name is 2-(4-bromothiophen-2-yl)-2-(propylamino)acetonitrile.

Molecular Properties

Compound Name2-(4-bromothiophen-2-yl)-2-(propylamino)acetonitrile
PubChem CID61345805
Molecular FormulaC9H11BrN2S
Molecular Weight259.17 g/mol
Exact Mass257.98
IUPAC Name2-(4-bromothiophen-2-yl)-2-(propylamino)acetonitrile
SMILESCCCNC(C#N)c1cc(Br)cs1
InChIInChI=1S/C9H11BrN2S/c1-2-3-12-8(5-11)9-4-7(10)6-13-9/h4,6,8,12H,2-3H2,1H3
InChIKeyOTPNLDLWWIQJSI-UHFFFAOYSA-N
XLogP3.07
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.17
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-bromothiophen-2-yl)-2-[2-(diethylamino)ethylamino]acetonitrile
CID 61347182
2-(4-bromothiophen-2-yl)-2-(oxolan-2-ylmethylamino)acetonitrile
CID 61346986
2-(4-bromo-2-fluorophenyl)-2-(propylamino)acetonitrile
CID 43364620
N-[(4-bromothiophen-2-yl)-(2,4,5-trimethylphenyl)methyl]propan-1-amine
CID 64990264
2-(4-bromothiophen-2-yl)-2-(3-fluoro-5-methylanilino)acetonitrile
CID 79055548
1-(4-bromothiophen-2-yl)-4-methoxy-N-propylbutan-1-amine
CID 115633537
2-(4-bromothiophen-2-yl)-2-(4-chloroanilino)acetonitrile
CID 61346013
N-[(4-bromothiophen-2-yl)-(2,3-difluoro-4-methylphenyl)methyl]propan-1-amine
CID 107513392
2-(4-bromothiophen-2-yl)-3-methylbutanenitrile
CID 116964631
2-(3-bromo-4-fluorophenyl)-2-(propylamino)acetonitrile
CID 43115216
2-(2-bromo-5-chlorophenyl)-2-(propylamino)acetonitrile
CID 66157448
N-[2-(5-bromo-2-pyridinyl)-1-(4-bromothiophen-2-yl)ethyl]propan-1-amine
CID 104802222

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromothiophen-2-yl)-2-(propylamino)acetonitrile?
The IUPAC name of 2-(4-bromothiophen-2-yl)-2-(propylamino)acetonitrile (CID 61345805) is 2-(4-bromothiophen-2-yl)-2-(propylamino)acetonitrile.
What is the SMILES notation for 2-(4-bromothiophen-2-yl)-2-(propylamino)acetonitrile?
The canonical SMILES for 2-(4-bromothiophen-2-yl)-2-(propylamino)acetonitrile is CCCNC(C#N)c1cc(Br)cs1.
What is the InChIKey of 2-(4-bromothiophen-2-yl)-2-(propylamino)acetonitrile?
The InChIKey is OTPNLDLWWIQJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2S/c1-2-3-12-8(5-11)9-4-7(10)6-13-9/h4,6,8,12H,2-3H2,1H3.
What are the key properties of 2-(4-bromothiophen-2-yl)-2-(propylamino)acetonitrile?
2-(4-bromothiophen-2-yl)-2-(propylamino)acetonitrile has a molecular weight of 259.17 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromothiophen-2-yl)-2-(propylamino)acetonitrile is sourced from PubChem (CID 61345805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).