1-[[[2-(5-bromothiophen-2-yl)-2-methylpropyl]amino]methyl]cyclopropane-1-carbonitrile

C13H17BrN2S — CID 115242656

IUPAC1-[[[2-(5-bromothiophen-2-yl)-2-methylpropyl]amino]methyl]cyclopropane-1-carbonitrile
SMILESCC(C)(CNCC1(C#N)CC1)c1ccc(Br)s1
InChIInChI=1S/C13H17BrN2S/c1-12(2,10-3-4-11(14)17-10)8-16-9-13(7-15)5-6-13/h3-4,16H,5-6,8-9H2,1-2H3
InChIKeyWKTPLWJZNIPMIK-UHFFFAOYSA-N
MW313.26 g/mol
LogP3.68
Rot. Bonds5

About 1-[[[2-(5-bromothiophen-2-yl)-2-methylpropyl]amino]methyl]cyclopropane-1-carbonitrile

1-[[[2-(5-bromothiophen-2-yl)-2-methylpropyl]amino]methyl]cyclopropane-1-carbonitrile (PubChem CID 115242656) has the molecular formula C13H17BrN2S and a molecular weight of 313.26 g/mol. Its IUPAC name is 1-[[[2-(5-bromothiophen-2-yl)-2-methylpropyl]amino]methyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[[[2-(5-bromothiophen-2-yl)-2-methylpropyl]amino]methyl]cyclopropane-1-carbonitrile
PubChem CID115242656
Molecular FormulaC13H17BrN2S
Molecular Weight313.26 g/mol
Exact Mass312.03
IUPAC Name1-[[[2-(5-bromothiophen-2-yl)-2-methylpropyl]amino]methyl]cyclopropane-1-carbonitrile
SMILESCC(C)(CNCC1(C#N)CC1)c1ccc(Br)s1
InChIInChI=1S/C13H17BrN2S/c1-12(2,10-3-4-11(14)17-10)8-16-9-13(7-15)5-6-13/h3-4,16H,5-6,8-9H2,1-2H3
InChIKeyWKTPLWJZNIPMIK-UHFFFAOYSA-N
XLogP3.68
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.26
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-bromothiophen-2-yl)-2-fluoro-N-methylpropan-1-amine
CID 105425165
2-(5-bromothiophen-2-yl)-2-methyl-N-(2,2,2-trifluoroethyl)propan-1-amine
CID 115258158
4-(5-Bromothiophen-2-yl)piperidine-4-carbonitrile;hydrobromide
CID 23149825
4-(5-Bromothiophen-2-yl)piperidine-4-carbonitrile
CID 23149826
(2R)-2-(5-bromothiophen-2-yl)-N-(cyclopropylmethyl)-4-methyl-3-methylidenepentan-1-amine
CID 58458170
1-[1-(5-Bromothiophen-2-yl)cyclopropyl]methanamine
CID 15611183
2-[(5-bromothiophen-2-yl)methyl]-2-methyl-N-(2-methylpropyl)pentan-1-amine
CID 55196239
1-(5-bromothiophen-2-yl)-N-ethyl-4,4-dimethylpentan-3-amine
CID 60996976
2-(5-Bromothiophen-2-yl)-2-(cyclopropylamino)acetonitrile
CID 61346439
2-(5-Bromothiophen-2-yl)-2-(cyclopropylmethylamino)acetonitrile
CID 61346442
N-[2-(5-bromothiophen-2-yl)ethyl]-2-methylpropan-1-amine
CID 61687572
N-[1-(5-bromothiophen-2-yl)ethyl]-2,2-dimethylcyclopropan-1-amine
CID 61893152

Frequently Asked Questions

What is the IUPAC name of 1-[[[2-(5-bromothiophen-2-yl)-2-methylpropyl]amino]methyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[[[2-(5-bromothiophen-2-yl)-2-methylpropyl]amino]methyl]cyclopropane-1-carbonitrile (CID 115242656) is 1-[[[2-(5-bromothiophen-2-yl)-2-methylpropyl]amino]methyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[[[2-(5-bromothiophen-2-yl)-2-methylpropyl]amino]methyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[[[2-(5-bromothiophen-2-yl)-2-methylpropyl]amino]methyl]cyclopropane-1-carbonitrile is CC(C)(CNCC1(C#N)CC1)c1ccc(Br)s1.
What is the InChIKey of 1-[[[2-(5-bromothiophen-2-yl)-2-methylpropyl]amino]methyl]cyclopropane-1-carbonitrile?
The InChIKey is WKTPLWJZNIPMIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2S/c1-12(2,10-3-4-11(14)17-10)8-16-9-13(7-15)5-6-13/h3-4,16H,5-6,8-9H2,1-2H3.
What are the key properties of 1-[[[2-(5-bromothiophen-2-yl)-2-methylpropyl]amino]methyl]cyclopropane-1-carbonitrile?
1-[[[2-(5-bromothiophen-2-yl)-2-methylpropyl]amino]methyl]cyclopropane-1-carbonitrile has a molecular weight of 313.26 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[2-(5-bromothiophen-2-yl)-2-methylpropyl]amino]methyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 115242656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).