2-bromo-5-[[(4-methylthiophen-3-yl)methylamino]methyl]aniline

C13H15BrN2S — CID 107814521

IUPAC2-bromo-5-[[(4-methylthiophen-3-yl)methylamino]methyl]aniline
SMILESCc1cscc1CNCc1ccc(Br)c(N)c1
InChIInChI=1S/C13H15BrN2S/c1-9-7-17-8-11(9)6-16-5-10-2-3-12(14)13(15)4-10/h2-4,7-8,16H,5-6,15H2,1H3
InChIKeyKBLFDMMCJXNWJR-UHFFFAOYSA-N
MW311.25 g/mol
LogP3.69
Rot. Bonds4

About 2-bromo-5-[[(4-methylthiophen-3-yl)methylamino]methyl]aniline

2-bromo-5-[[(4-methylthiophen-3-yl)methylamino]methyl]aniline (PubChem CID 107814521) has the molecular formula C13H15BrN2S and a molecular weight of 311.25 g/mol. Its IUPAC name is 2-bromo-5-[[(4-methylthiophen-3-yl)methylamino]methyl]aniline.

Molecular Properties

Compound Name2-bromo-5-[[(4-methylthiophen-3-yl)methylamino]methyl]aniline
PubChem CID107814521
Molecular FormulaC13H15BrN2S
Molecular Weight311.25 g/mol
Exact Mass310.01
IUPAC Name2-bromo-5-[[(4-methylthiophen-3-yl)methylamino]methyl]aniline
SMILESCc1cscc1CNCc1ccc(Br)c(N)c1
InChIInChI=1S/C13H15BrN2S/c1-9-7-17-8-11(9)6-16-5-10-2-3-12(14)13(15)4-10/h2-4,7-8,16H,5-6,15H2,1H3
InChIKeyKBLFDMMCJXNWJR-UHFFFAOYSA-N
XLogP3.69
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.25
LogP ≤ 53.69
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

1-(4,5-dibromothiophen-2-yl)-N-[(4-methylthiophen-3-yl)methyl]methanamine
CID 102836527
methyl 2-fluoro-4-[[(4-methylthiophen-3-yl)methylamino]methyl]benzoate
CID 106700265
(2R)-1-[(4-bromo-3-methylphenyl)methylamino]propan-2-ol
CID 95932159
N-[(4-bromo-3-methylphenyl)methyl]-2-methylpropan-1-amine
CID 66472971
N-[(5-bromo-2-fluorophenyl)methyl]-1-(4-bromo-3-methylphenyl)methanamine
CID 66472819
1-(4-bromo-3-methylphenyl)-N-[(5-bromothiophen-2-yl)methyl]methanamine
CID 66472417
2-bromo-5-ethylaniline;hydrochloride
CID 126796901
2-methyl-4-[[2-(1,3-thiazol-4-yl)ethylamino]methyl]aniline
CID 63824138
1-(4-bromo-3-methylphenyl)-N-[(3-methyl-1,2-oxazol-5-yl)methyl]methanamine
CID 66473023
N-[(4-bromo-3-methylphenyl)methyl]-1-(3-chlorophenyl)methanamine
CID 66472041
2-amino-5-bromo-4-fluoro-N-[(4-methylthiophen-3-yl)methyl]benzenesulfonamide
CID 106491931
3-bromo-4-[(4-methylthiophen-3-yl)methylamino]benzenecarbothioamide
CID 82804567

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[[(4-methylthiophen-3-yl)methylamino]methyl]aniline?
The IUPAC name of 2-bromo-5-[[(4-methylthiophen-3-yl)methylamino]methyl]aniline (CID 107814521) is 2-bromo-5-[[(4-methylthiophen-3-yl)methylamino]methyl]aniline.
What is the SMILES notation for 2-bromo-5-[[(4-methylthiophen-3-yl)methylamino]methyl]aniline?
The canonical SMILES for 2-bromo-5-[[(4-methylthiophen-3-yl)methylamino]methyl]aniline is Cc1cscc1CNCc1ccc(Br)c(N)c1.
What is the InChIKey of 2-bromo-5-[[(4-methylthiophen-3-yl)methylamino]methyl]aniline?
The InChIKey is KBLFDMMCJXNWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2S/c1-9-7-17-8-11(9)6-16-5-10-2-3-12(14)13(15)4-10/h2-4,7-8,16H,5-6,15H2,1H3.
What are the key properties of 2-bromo-5-[[(4-methylthiophen-3-yl)methylamino]methyl]aniline?
2-bromo-5-[[(4-methylthiophen-3-yl)methylamino]methyl]aniline has a molecular weight of 311.25 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[[(4-methylthiophen-3-yl)methylamino]methyl]aniline is sourced from PubChem (CID 107814521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).