2-[[[2-(5-bromothiophen-2-yl)-2-methylpropyl]amino]methyl]-3-methylbutanenitrile

C14H21BrN2S — CID 115254728

IUPAC2-[[[2-(5-bromothiophen-2-yl)-2-methylpropyl]amino]methyl]-3-methylbutanenitrile
SMILESCC(C)C(C#N)CNCC(C)(C)c1ccc(Br)s1
InChIInChI=1S/C14H21BrN2S/c1-10(2)11(7-16)8-17-9-14(3,4)12-5-6-13(15)18-12/h5-6,10-11,17H,8-9H2,1-4H3
InChIKeyJZPLIXJKSPPTBU-UHFFFAOYSA-N
MW329.31 g/mol
LogP4.17
Rot. Bonds6

About 2-[[[2-(5-bromothiophen-2-yl)-2-methylpropyl]amino]methyl]-3-methylbutanenitrile

2-[[[2-(5-bromothiophen-2-yl)-2-methylpropyl]amino]methyl]-3-methylbutanenitrile (PubChem CID 115254728) has the molecular formula C14H21BrN2S and a molecular weight of 329.31 g/mol. Its IUPAC name is 2-[[[2-(5-bromothiophen-2-yl)-2-methylpropyl]amino]methyl]-3-methylbutanenitrile.

Molecular Properties

Compound Name2-[[[2-(5-bromothiophen-2-yl)-2-methylpropyl]amino]methyl]-3-methylbutanenitrile
PubChem CID115254728
Molecular FormulaC14H21BrN2S
Molecular Weight329.31 g/mol
Exact Mass328.06
IUPAC Name2-[[[2-(5-bromothiophen-2-yl)-2-methylpropyl]amino]methyl]-3-methylbutanenitrile
SMILESCC(C)C(C#N)CNCC(C)(C)c1ccc(Br)s1
InChIInChI=1S/C14H21BrN2S/c1-10(2)11(7-16)8-17-9-14(3,4)12-5-6-13(15)18-12/h5-6,10-11,17H,8-9H2,1-4H3
InChIKeyJZPLIXJKSPPTBU-UHFFFAOYSA-N
XLogP4.17
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[[2-(2-bromophenyl)-2-methylpropyl]amino]methyl]-3-methylbutanenitrile
CID 115254745
1-[[[2-(5-bromothiophen-2-yl)-2-methylpropyl]amino]methyl]cyclopropane-1-carbonitrile
CID 115242656
N'-[2-(5-bromothiophen-2-yl)-2-methylpropyl]-2-methylbutane-1,4-diamine
CID 115203520
2-(5-bromothiophen-2-yl)-N-(2-chloroethyl)-2-methylpropan-1-amine
CID 115215289
2-[[[2-(2-fluorophenyl)-2-methylpropyl]amino]methyl]-3-methylbutanenitrile
CID 115254735
1-N-[2-(5-bromothiophen-2-yl)-2-methylpropyl]-4-methylpentane-1,4-diamine
CID 115205523
2-N-[2-(5-bromothiophen-2-yl)-2-methylpropyl]benzene-1,2-diamine
CID 115124665
1-amino-N-[2-(5-bromothiophen-2-yl)-2-methylpropyl]cyclopropane-1-carboxamide
CID 115190069
2-(5-bromothiophen-2-yl)-3-methylbutan-2-amine
CID 82296179
3-(5-bromothiophen-2-yl)-N-(2-methoxyethyl)-3-methylbutan-1-amine
CID 79830959
2-(5-bromothiophen-2-yl)-2-(prop-2-ynylamino)acetonitrile
CID 62354902
2-bromo-5-(1,1-difluoroethyl)thiophene
CID 116841527

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(5-bromothiophen-2-yl)-2-methylpropyl]amino]methyl]-3-methylbutanenitrile?
The IUPAC name of 2-[[[2-(5-bromothiophen-2-yl)-2-methylpropyl]amino]methyl]-3-methylbutanenitrile (CID 115254728) is 2-[[[2-(5-bromothiophen-2-yl)-2-methylpropyl]amino]methyl]-3-methylbutanenitrile.
What is the SMILES notation for 2-[[[2-(5-bromothiophen-2-yl)-2-methylpropyl]amino]methyl]-3-methylbutanenitrile?
The canonical SMILES for 2-[[[2-(5-bromothiophen-2-yl)-2-methylpropyl]amino]methyl]-3-methylbutanenitrile is CC(C)C(C#N)CNCC(C)(C)c1ccc(Br)s1.
What is the InChIKey of 2-[[[2-(5-bromothiophen-2-yl)-2-methylpropyl]amino]methyl]-3-methylbutanenitrile?
The InChIKey is JZPLIXJKSPPTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2S/c1-10(2)11(7-16)8-17-9-14(3,4)12-5-6-13(15)18-12/h5-6,10-11,17H,8-9H2,1-4H3.
What are the key properties of 2-[[[2-(5-bromothiophen-2-yl)-2-methylpropyl]amino]methyl]-3-methylbutanenitrile?
2-[[[2-(5-bromothiophen-2-yl)-2-methylpropyl]amino]methyl]-3-methylbutanenitrile has a molecular weight of 329.31 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(5-bromothiophen-2-yl)-2-methylpropyl]amino]methyl]-3-methylbutanenitrile is sourced from PubChem (CID 115254728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).