2-N-[2-(5-bromothiophen-2-yl)-2-methylpropyl]benzene-1,2-diamine

C14H17BrN2S — CID 115124665

IUPAC2-N-[2-(5-bromothiophen-2-yl)-2-methylpropyl]benzene-1,2-diamine
SMILESCC(C)(CNc1ccccc1N)c1ccc(Br)s1
InChIInChI=1S/C14H17BrN2S/c1-14(2,12-7-8-13(15)18-12)9-17-11-6-4-3-5-10(11)16/h3-8,17H,9,16H2,1-2H3
InChIKeyAKEOABATPJBELW-UHFFFAOYSA-N
MW325.28 g/mol
LogP4.48
Rot. Bonds4

About 2-N-[2-(5-bromothiophen-2-yl)-2-methylpropyl]benzene-1,2-diamine

2-N-[2-(5-bromothiophen-2-yl)-2-methylpropyl]benzene-1,2-diamine (PubChem CID 115124665) has the molecular formula C14H17BrN2S and a molecular weight of 325.28 g/mol. Its IUPAC name is 2-N-[2-(5-bromothiophen-2-yl)-2-methylpropyl]benzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[2-(5-bromothiophen-2-yl)-2-methylpropyl]benzene-1,2-diamine
PubChem CID115124665
Molecular FormulaC14H17BrN2S
Molecular Weight325.28 g/mol
Exact Mass324.03
IUPAC Name2-N-[2-(5-bromothiophen-2-yl)-2-methylpropyl]benzene-1,2-diamine
SMILESCC(C)(CNc1ccccc1N)c1ccc(Br)s1
InChIInChI=1S/C14H17BrN2S/c1-14(2,12-7-8-13(15)18-12)9-17-11-6-4-3-5-10(11)16/h3-8,17H,9,16H2,1-2H3
InChIKeyAKEOABATPJBELW-UHFFFAOYSA-N
XLogP4.48
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-(thiophen-2-ylmethyl)aniline
CID 961585
4-bromo-N-((thiophen-3-yl)methyl)aniline
CID 28456997
1-[(5-Bromo-2-thienyl)methyl]-4-phenylpiperazine
CID 765612
(5-Bromothiophen-2-ylmethyl)-(2,4,5-trifluorophenyl)amine
CID 57423164
4-bromo-N-[(E)-3-thiophen-2-ylprop-2-enyl]aniline
CID 176437179
1-[(5-Bromothiophen-2-yl)methyl]-4-(2-fluorophenyl)piperazin-1-ium
CID 6962463
N-[(5-bromothiophen-2-yl)methyl]-2,3,4-trifluoroaniline
CID 28446313
N-[(5-bromothiophen-2-yl)methyl]-2,5-difluoroaniline
CID 28446502
N-[(5-bromothiophen-2-yl)methyl]-3,4-difluoroaniline
CID 28453993
N-[(5-bromothiophen-2-yl)methyl]-3-fluoroaniline
CID 28455959
N-[(5-bromothiophen-2-yl)methyl]-4-fluoroaniline
CID 28466493
N-[(5-bromothiophen-2-yl)methyl]-2-fluoroaniline
CID 28468873

Frequently Asked Questions

What is the IUPAC name of 2-N-[2-(5-bromothiophen-2-yl)-2-methylpropyl]benzene-1,2-diamine?
The IUPAC name of 2-N-[2-(5-bromothiophen-2-yl)-2-methylpropyl]benzene-1,2-diamine (CID 115124665) is 2-N-[2-(5-bromothiophen-2-yl)-2-methylpropyl]benzene-1,2-diamine.
What is the SMILES notation for 2-N-[2-(5-bromothiophen-2-yl)-2-methylpropyl]benzene-1,2-diamine?
The canonical SMILES for 2-N-[2-(5-bromothiophen-2-yl)-2-methylpropyl]benzene-1,2-diamine is CC(C)(CNc1ccccc1N)c1ccc(Br)s1.
What is the InChIKey of 2-N-[2-(5-bromothiophen-2-yl)-2-methylpropyl]benzene-1,2-diamine?
The InChIKey is AKEOABATPJBELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2S/c1-14(2,12-7-8-13(15)18-12)9-17-11-6-4-3-5-10(11)16/h3-8,17H,9,16H2,1-2H3.
What are the key properties of 2-N-[2-(5-bromothiophen-2-yl)-2-methylpropyl]benzene-1,2-diamine?
2-N-[2-(5-bromothiophen-2-yl)-2-methylpropyl]benzene-1,2-diamine has a molecular weight of 325.28 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-(5-bromothiophen-2-yl)-2-methylpropyl]benzene-1,2-diamine is sourced from PubChem (CID 115124665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).