2-(5-bromothiophen-2-yl)-2-(cycloheptylamino)acetonitrile

C13H17BrN2S — CID 61346638

IUPAC2-(5-bromothiophen-2-yl)-2-(cycloheptylamino)acetonitrile
SMILESN#CC(NC1CCCCCC1)c1ccc(Br)s1
InChIInChI=1S/C13H17BrN2S/c14-13-8-7-12(17-13)11(9-15)16-10-5-3-1-2-4-6-10/h7-8,10-11,16H,1-6H2
InChIKeyCSPLUMBWAIXSAH-UHFFFAOYSA-N
MW313.26 g/mol
LogP4.39
Rot. Bonds3

About 2-(5-bromothiophen-2-yl)-2-(cycloheptylamino)acetonitrile

2-(5-bromothiophen-2-yl)-2-(cycloheptylamino)acetonitrile (PubChem CID 61346638) has the molecular formula C13H17BrN2S and a molecular weight of 313.26 g/mol. Its IUPAC name is 2-(5-bromothiophen-2-yl)-2-(cycloheptylamino)acetonitrile.

Molecular Properties

Compound Name2-(5-bromothiophen-2-yl)-2-(cycloheptylamino)acetonitrile
PubChem CID61346638
Molecular FormulaC13H17BrN2S
Molecular Weight313.26 g/mol
Exact Mass312.03
IUPAC Name2-(5-bromothiophen-2-yl)-2-(cycloheptylamino)acetonitrile
SMILESN#CC(NC1CCCCCC1)c1ccc(Br)s1
InChIInChI=1S/C13H17BrN2S/c14-13-8-7-12(17-13)11(9-15)16-10-5-3-1-2-4-6-10/h7-8,10-11,16H,1-6H2
InChIKeyCSPLUMBWAIXSAH-UHFFFAOYSA-N
XLogP4.39
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.26
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(cycloheptylamino)-2-(5-methylthiophen-2-yl)acetonitrile
CID 61345592
1-(5-bromothiophen-2-yl)-N-cycloheptylethane-1,2-diamine
CID 65380337
2-(2-bromophenyl)-2-(cyclopentylamino)acetonitrile
CID 61002469
(1S)-N-[1-(5-bromothiophen-2-yl)ethyl]-1-cyclohexylethanamine
CID 81386958
ethyl 2-(5-bromothiophen-2-yl)-2-(cycloheptylamino)acetate
CID 61346829
2-(5-bromothiophen-2-yl)-2-(prop-2-ynylamino)acetonitrile
CID 62354902
N-[1-(5-bromothiophen-2-yl)-2-methylpropyl]cyclopropanamine
CID 83694064
2-(4-bromo-2-fluorophenyl)-2-(cyclopentylamino)acetonitrile
CID 54894227
2-(cyclohexylamino)-2-(2-fluorophenyl)acetonitrile
CID 54894619
(S)-(5-bromothiophen-2-yl)-cyclopentylmethanamine;hydrochloride
CID 171222527
2-(cyclohexylamino)-2-(3,4-dimethylphenyl)acetonitrile
CID 54894335
2-(cyclopentylamino)-2-(1H-pyrrol-2-yl)acetonitrile
CID 84816919

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromothiophen-2-yl)-2-(cycloheptylamino)acetonitrile?
The IUPAC name of 2-(5-bromothiophen-2-yl)-2-(cycloheptylamino)acetonitrile (CID 61346638) is 2-(5-bromothiophen-2-yl)-2-(cycloheptylamino)acetonitrile.
What is the SMILES notation for 2-(5-bromothiophen-2-yl)-2-(cycloheptylamino)acetonitrile?
The canonical SMILES for 2-(5-bromothiophen-2-yl)-2-(cycloheptylamino)acetonitrile is N#CC(NC1CCCCCC1)c1ccc(Br)s1.
What is the InChIKey of 2-(5-bromothiophen-2-yl)-2-(cycloheptylamino)acetonitrile?
The InChIKey is CSPLUMBWAIXSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2S/c14-13-8-7-12(17-13)11(9-15)16-10-5-3-1-2-4-6-10/h7-8,10-11,16H,1-6H2.
What are the key properties of 2-(5-bromothiophen-2-yl)-2-(cycloheptylamino)acetonitrile?
2-(5-bromothiophen-2-yl)-2-(cycloheptylamino)acetonitrile has a molecular weight of 313.26 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromothiophen-2-yl)-2-(cycloheptylamino)acetonitrile is sourced from PubChem (CID 61346638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).