4-[[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]methyl]aniline

C15H19BrN2S — CID 115212607

IUPAC4-[[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]methyl]aniline
SMILESCC(C)(CNCc1ccc(N)cc1)c1cc(Br)cs1
InChIInChI=1S/C15H19BrN2S/c1-15(2,14-7-12(16)9-19-14)10-18-8-11-3-5-13(17)6-4-11/h3-7,9,18H,8,10,17H2,1-2H3
InChIKeyDWEXWHMCJTUPSV-UHFFFAOYSA-N
MW339.30 g/mol
LogP4.16
Rot. Bonds5

About 4-[[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]methyl]aniline

4-[[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]methyl]aniline (PubChem CID 115212607) has the molecular formula C15H19BrN2S and a molecular weight of 339.30 g/mol. Its IUPAC name is 4-[[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]methyl]aniline.

Molecular Properties

Compound Name4-[[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]methyl]aniline
PubChem CID115212607
Molecular FormulaC15H19BrN2S
Molecular Weight339.30 g/mol
Exact Mass338.05
IUPAC Name4-[[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]methyl]aniline
SMILESCC(C)(CNCc1ccc(N)cc1)c1cc(Br)cs1
InChIInChI=1S/C15H19BrN2S/c1-15(2,14-7-12(16)9-19-14)10-18-8-11-3-5-13(17)6-4-11/h3-7,9,18H,8,10,17H2,1-2H3
InChIKeyDWEXWHMCJTUPSV-UHFFFAOYSA-N
XLogP4.16
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(4-bromothiophen-2-yl)-2-methylpropyl]propane-1,3-diamine
CID 115197588
3-[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]-2,2-dimethylpropanenitrile
CID 115234386
N'-[2-(4-bromothiophen-2-yl)-2-methylpropyl]-2-methylbutane-1,4-diamine
CID 115203523
3-N-[2-(4-bromothiophen-2-yl)-2-methylpropyl]-3-methylbutane-1,3-diamine
CID 115135077
4-N-[2-(4-bromothiophen-2-yl)-2-methylpropyl]cyclohexane-1,4-diamine
CID 115149941
2-N-[2-(4-bromothiophen-2-yl)-2-methylpropyl]-1-N,2-dimethylpropane-1,2-diamine
CID 115133068
2-(4-bromothiophen-2-yl)-2-methyl-N-(piperidin-4-ylmethyl)propan-1-amine
CID 115210070
4-[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]-3-hydroxybutanoic acid
CID 115123172
[3-[[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]methyl]oxetan-3-yl]methanol
CID 115249158
2-(4-bromothiophen-2-yl)-1-hydrazinylpropan-2-ol
CID 82297708
4-bromo-2-tert-butylthiophene
CID 20594406
2-methyl-2-thiophen-2-yl-N-(thiophen-3-ylmethyl)propan-1-amine
CID 78963459

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]methyl]aniline?
The IUPAC name of 4-[[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]methyl]aniline (CID 115212607) is 4-[[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]methyl]aniline.
What is the SMILES notation for 4-[[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]methyl]aniline?
The canonical SMILES for 4-[[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]methyl]aniline is CC(C)(CNCc1ccc(N)cc1)c1cc(Br)cs1.
What is the InChIKey of 4-[[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]methyl]aniline?
The InChIKey is DWEXWHMCJTUPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2S/c1-15(2,14-7-12(16)9-19-14)10-18-8-11-3-5-13(17)6-4-11/h3-7,9,18H,8,10,17H2,1-2H3.
What are the key properties of 4-[[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]methyl]aniline?
4-[[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]methyl]aniline has a molecular weight of 339.30 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(4-bromothiophen-2-yl)-2-methylpropyl]amino]methyl]aniline is sourced from PubChem (CID 115212607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).