3-N-[2-(4-bromothiophen-2-yl)-2-methylpropyl]-3-methylbutane-1,3-diamine

C13H23BrN2S — CID 115135077

IUPAC3-N-[2-(4-bromothiophen-2-yl)-2-methylpropyl]-3-methylbutane-1,3-diamine
SMILESCC(C)(CCN)NCC(C)(C)c1cc(Br)cs1
InChIInChI=1S/C13H23BrN2S/c1-12(2,11-7-10(14)8-17-11)9-16-13(3,4)5-6-15/h7-8,16H,5-6,9,15H2,1-4H3
InChIKeySLDKADIALMSBGZ-UHFFFAOYSA-N
MW319.31 g/mol
LogP3.51
Rot. Bonds6

About 3-N-[2-(4-bromothiophen-2-yl)-2-methylpropyl]-3-methylbutane-1,3-diamine

3-N-[2-(4-bromothiophen-2-yl)-2-methylpropyl]-3-methylbutane-1,3-diamine (PubChem CID 115135077) has the molecular formula C13H23BrN2S and a molecular weight of 319.31 g/mol. Its IUPAC name is 3-N-[2-(4-bromothiophen-2-yl)-2-methylpropyl]-3-methylbutane-1,3-diamine.

Molecular Properties

Compound Name3-N-[2-(4-bromothiophen-2-yl)-2-methylpropyl]-3-methylbutane-1,3-diamine
PubChem CID115135077
Molecular FormulaC13H23BrN2S
Molecular Weight319.31 g/mol
Exact Mass318.08
IUPAC Name3-N-[2-(4-bromothiophen-2-yl)-2-methylpropyl]-3-methylbutane-1,3-diamine
SMILESCC(C)(CCN)NCC(C)(C)c1cc(Br)cs1
InChIInChI=1S/C13H23BrN2S/c1-12(2,11-7-10(14)8-17-11)9-16-13(3,4)5-6-15/h7-8,16H,5-6,9,15H2,1-4H3
InChIKeySLDKADIALMSBGZ-UHFFFAOYSA-N
XLogP3.51
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-N-[2-(4-bromothiophen-2-yl)-2-methylpropyl]-1-N,2-dimethylpropane-1,2-diamine
CID 115133068
N'-[2-(4-bromothiophen-2-yl)-2-methylpropyl]propane-1,3-diamine
CID 115197588
4-amino-N-[2-(4-bromothiophen-2-yl)-2-methylpropyl]-2-methylbutanamide
CID 115156184
N'-[2-(4-bromothiophen-2-yl)-2-methylpropyl]-2-methylbutane-1,4-diamine
CID 115203523
4-bromo-2-tert-butylthiophene
CID 20594406
4-[[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]methyl]aniline
CID 115212607
4-N-[2-(4-bromothiophen-2-yl)-2-methylpropyl]cyclohexane-1,4-diamine
CID 115149941
3-[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]-2,2-dimethylpropanenitrile
CID 115234386
2-(4-bromothiophen-2-yl)-2-methyl-N-(piperidin-4-ylmethyl)propan-1-amine
CID 115210070
2-(4-bromothiophen-2-yl)-1-hydrazinylpropan-2-ol
CID 82297708
(E)-4-[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]-4-oxobut-2-enoic acid
CID 115177350
4-[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]-3-hydroxybutanoic acid
CID 115123172

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-(4-bromothiophen-2-yl)-2-methylpropyl]-3-methylbutane-1,3-diamine?
The IUPAC name of 3-N-[2-(4-bromothiophen-2-yl)-2-methylpropyl]-3-methylbutane-1,3-diamine (CID 115135077) is 3-N-[2-(4-bromothiophen-2-yl)-2-methylpropyl]-3-methylbutane-1,3-diamine.
What is the SMILES notation for 3-N-[2-(4-bromothiophen-2-yl)-2-methylpropyl]-3-methylbutane-1,3-diamine?
The canonical SMILES for 3-N-[2-(4-bromothiophen-2-yl)-2-methylpropyl]-3-methylbutane-1,3-diamine is CC(C)(CCN)NCC(C)(C)c1cc(Br)cs1.
What is the InChIKey of 3-N-[2-(4-bromothiophen-2-yl)-2-methylpropyl]-3-methylbutane-1,3-diamine?
The InChIKey is SLDKADIALMSBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrN2S/c1-12(2,11-7-10(14)8-17-11)9-16-13(3,4)5-6-15/h7-8,16H,5-6,9,15H2,1-4H3.
What are the key properties of 3-N-[2-(4-bromothiophen-2-yl)-2-methylpropyl]-3-methylbutane-1,3-diamine?
3-N-[2-(4-bromothiophen-2-yl)-2-methylpropyl]-3-methylbutane-1,3-diamine has a molecular weight of 319.31 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2-(4-bromothiophen-2-yl)-2-methylpropyl]-3-methylbutane-1,3-diamine is sourced from PubChem (CID 115135077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).