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

C13H23BrN2S — CID 115203523

IUPACN'-[2-(4-bromothiophen-2-yl)-2-methylpropyl]-2-methylbutane-1,4-diamine
SMILESCC(CN)CCNCC(C)(C)c1cc(Br)cs1
InChIInChI=1S/C13H23BrN2S/c1-10(7-15)4-5-16-9-13(2,3)12-6-11(14)8-17-12/h6,8,10,16H,4-5,7,9,15H2,1-3H3
InChIKeyZOTBOJCIZMOESO-UHFFFAOYSA-N
MW319.31 g/mol
LogP3.36
Rot. Bonds7

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

N'-[2-(4-bromothiophen-2-yl)-2-methylpropyl]-2-methylbutane-1,4-diamine (PubChem CID 115203523) has the molecular formula C13H23BrN2S and a molecular weight of 319.31 g/mol. Its IUPAC name is N'-[2-(4-bromothiophen-2-yl)-2-methylpropyl]-2-methylbutane-1,4-diamine.

Molecular Properties

Compound NameN'-[2-(4-bromothiophen-2-yl)-2-methylpropyl]-2-methylbutane-1,4-diamine
PubChem CID115203523
Molecular FormulaC13H23BrN2S
Molecular Weight319.31 g/mol
Exact Mass318.08
IUPAC NameN'-[2-(4-bromothiophen-2-yl)-2-methylpropyl]-2-methylbutane-1,4-diamine
SMILESCC(CN)CCNCC(C)(C)c1cc(Br)cs1
InChIInChI=1S/C13H23BrN2S/c1-10(7-15)4-5-16-9-13(2,3)12-6-11(14)8-17-12/h6,8,10,16H,4-5,7,9,15H2,1-3H3
InChIKeyZOTBOJCIZMOESO-UHFFFAOYSA-N
XLogP3.36
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(4-bromothiophen-2-yl)-2-methylpropyl]propane-1,3-diamine
CID 115197588
N'-[2-(5-bromothiophen-2-yl)-2-methylpropyl]-2-methylbutane-1,4-diamine
CID 115203520
N'-[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]-2-methylbutane-1,4-diamine
CID 115203524
3-N-[2-(4-bromothiophen-2-yl)-2-methylpropyl]-3-methylbutane-1,3-diamine
CID 115135077
4-amino-N-[2-(4-bromothiophen-2-yl)-2-methylpropyl]-2-methylbutanamide
CID 115156184
4-[[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]methyl]aniline
CID 115212607
3-[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]-2,2-dimethylpropanenitrile
CID 115234386
4-[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]-3-hydroxybutanoic acid
CID 115123172
2-N-[2-(4-bromothiophen-2-yl)-2-methylpropyl]-1-N,2-dimethylpropane-1,2-diamine
CID 115133068
2-methyl-N'-(2-methyl-2-pyridin-2-ylpropyl)butane-1,4-diamine
CID 115203531
2-(4-bromothiophen-2-yl)-2-methyl-N-(piperidin-4-ylmethyl)propan-1-amine
CID 115210070
2-methyl-N'-(thiophen-3-ylmethyl)butane-1,4-diamine
CID 81079572

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-bromothiophen-2-yl)-2-methylpropyl]-2-methylbutane-1,4-diamine?
The IUPAC name of N'-[2-(4-bromothiophen-2-yl)-2-methylpropyl]-2-methylbutane-1,4-diamine (CID 115203523) is N'-[2-(4-bromothiophen-2-yl)-2-methylpropyl]-2-methylbutane-1,4-diamine.
What is the SMILES notation for N'-[2-(4-bromothiophen-2-yl)-2-methylpropyl]-2-methylbutane-1,4-diamine?
The canonical SMILES for N'-[2-(4-bromothiophen-2-yl)-2-methylpropyl]-2-methylbutane-1,4-diamine is CC(CN)CCNCC(C)(C)c1cc(Br)cs1.
What is the InChIKey of N'-[2-(4-bromothiophen-2-yl)-2-methylpropyl]-2-methylbutane-1,4-diamine?
The InChIKey is ZOTBOJCIZMOESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrN2S/c1-10(7-15)4-5-16-9-13(2,3)12-6-11(14)8-17-12/h6,8,10,16H,4-5,7,9,15H2,1-3H3.
What are the key properties of N'-[2-(4-bromothiophen-2-yl)-2-methylpropyl]-2-methylbutane-1,4-diamine?
N'-[2-(4-bromothiophen-2-yl)-2-methylpropyl]-2-methylbutane-1,4-diamine has a molecular weight of 319.31 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-bromothiophen-2-yl)-2-methylpropyl]-2-methylbutane-1,4-diamine is sourced from PubChem (CID 115203523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).