N'-[2-(5-bromothiophen-2-yl)-2-methylpropyl]-2-methylbutane-1,4-diamine

C13H23BrN2S — CID 115203520

IUPACN'-[2-(5-bromothiophen-2-yl)-2-methylpropyl]-2-methylbutane-1,4-diamine
SMILESCC(CN)CCNCC(C)(C)c1ccc(Br)s1
InChIInChI=1S/C13H23BrN2S/c1-10(8-15)6-7-16-9-13(2,3)11-4-5-12(14)17-11/h4-5,10,16H,6-9,15H2,1-3H3
InChIKeyFRPPRCIDCNUGKV-UHFFFAOYSA-N
MW319.31 g/mol
LogP3.36
Rot. Bonds7

About N'-[2-(5-bromothiophen-2-yl)-2-methylpropyl]-2-methylbutane-1,4-diamine

N'-[2-(5-bromothiophen-2-yl)-2-methylpropyl]-2-methylbutane-1,4-diamine (PubChem CID 115203520) has the molecular formula C13H23BrN2S and a molecular weight of 319.31 g/mol. Its IUPAC name is N'-[2-(5-bromothiophen-2-yl)-2-methylpropyl]-2-methylbutane-1,4-diamine.

Molecular Properties

Compound NameN'-[2-(5-bromothiophen-2-yl)-2-methylpropyl]-2-methylbutane-1,4-diamine
PubChem CID115203520
Molecular FormulaC13H23BrN2S
Molecular Weight319.31 g/mol
Exact Mass318.08
IUPAC NameN'-[2-(5-bromothiophen-2-yl)-2-methylpropyl]-2-methylbutane-1,4-diamine
SMILESCC(CN)CCNCC(C)(C)c1ccc(Br)s1
InChIInChI=1S/C13H23BrN2S/c1-10(8-15)6-7-16-9-13(2,3)11-4-5-12(14)17-11/h4-5,10,16H,6-9,15H2,1-3H3
InChIKeyFRPPRCIDCNUGKV-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]-2-methylbutane-1,4-diamine
CID 115203523
2-(5-bromothiophen-2-yl)-N-(2-chloroethyl)-2-methylpropan-1-amine
CID 115215289
1-N-[2-(5-bromothiophen-2-yl)-2-methylpropyl]-4-methylpentane-1,4-diamine
CID 115205523
2-[[[2-(5-bromothiophen-2-yl)-2-methylpropyl]amino]methyl]-3-methylbutanenitrile
CID 115254728
N'-[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]-2-methylbutane-1,4-diamine
CID 115203524
2-methyl-N'-(2-methyl-2-pyridin-2-ylpropyl)butane-1,4-diamine
CID 115203531
1-[[[2-(5-bromothiophen-2-yl)-2-methylpropyl]amino]methyl]cyclopropane-1-carbonitrile
CID 115242656
2-N-[2-(5-bromothiophen-2-yl)-2-methylpropyl]benzene-1,2-diamine
CID 115124665
N'-[2-(5-chlorothiophen-2-yl)-2-methylpropyl]methanediamine
CID 115226362
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

Frequently Asked Questions

What is the IUPAC name of N'-[2-(5-bromothiophen-2-yl)-2-methylpropyl]-2-methylbutane-1,4-diamine?
The IUPAC name of N'-[2-(5-bromothiophen-2-yl)-2-methylpropyl]-2-methylbutane-1,4-diamine (CID 115203520) is N'-[2-(5-bromothiophen-2-yl)-2-methylpropyl]-2-methylbutane-1,4-diamine.
What is the SMILES notation for N'-[2-(5-bromothiophen-2-yl)-2-methylpropyl]-2-methylbutane-1,4-diamine?
The canonical SMILES for N'-[2-(5-bromothiophen-2-yl)-2-methylpropyl]-2-methylbutane-1,4-diamine is CC(CN)CCNCC(C)(C)c1ccc(Br)s1.
What is the InChIKey of N'-[2-(5-bromothiophen-2-yl)-2-methylpropyl]-2-methylbutane-1,4-diamine?
The InChIKey is FRPPRCIDCNUGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrN2S/c1-10(8-15)6-7-16-9-13(2,3)11-4-5-12(14)17-11/h4-5,10,16H,6-9,15H2,1-3H3.
What are the key properties of N'-[2-(5-bromothiophen-2-yl)-2-methylpropyl]-2-methylbutane-1,4-diamine?
N'-[2-(5-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-(5-bromothiophen-2-yl)-2-methylpropyl]-2-methylbutane-1,4-diamine is sourced from PubChem (CID 115203520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).