2-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-5-chloro-N-methylaniline

C13H14BrClN2S — CID 63083687

IUPAC2-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-5-chloro-N-methylaniline
SMILESCN(Cc1csc(Br)c1)c1cc(Cl)ccc1CN
InChIInChI=1S/C13H14BrClN2S/c1-17(7-9-4-13(14)18-8-9)12-5-11(15)3-2-10(12)6-16/h2-5,8H,6-7,16H2,1H3
InChIKeyOZBUMAIKEJWIOV-UHFFFAOYSA-N
MW345.69 g/mol
LogP4.26
Rot. Bonds4

About 2-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-5-chloro-N-methylaniline

2-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-5-chloro-N-methylaniline (PubChem CID 63083687) has the molecular formula C13H14BrClN2S and a molecular weight of 345.69 g/mol. Its IUPAC name is 2-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-5-chloro-N-methylaniline.

Molecular Properties

Compound Name2-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-5-chloro-N-methylaniline
PubChem CID63083687
Molecular FormulaC13H14BrClN2S
Molecular Weight345.69 g/mol
Exact Mass343.97
IUPAC Name2-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-5-chloro-N-methylaniline
SMILESCN(Cc1csc(Br)c1)c1cc(Cl)ccc1CN
InChIInChI=1S/C13H14BrClN2S/c1-17(7-9-4-13(14)18-8-9)12-5-11(15)3-2-10(12)6-16/h2-5,8H,6-7,16H2,1H3
InChIKeyOZBUMAIKEJWIOV-UHFFFAOYSA-N
XLogP4.26
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.69
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-aminopropyl)-N-[(5-bromothiophen-3-yl)methyl]-5-chloro-N-methylaniline
CID 114861417
2-(aminomethyl)-N-[(3-bromophenyl)methyl]-5-chloro-N-methylaniline
CID 63081281
5-bromo-N-[(5-bromothiophen-3-yl)methyl]-2-(chloromethyl)-N-methylaniline
CID 63540822
4-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-5-chloro-N-methylpyridin-2-amine
CID 114926094
2-(2-aminopropyl)-5-bromo-N-[(5-bromothiophen-3-yl)methyl]-N-methylaniline
CID 63816184
4-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-3-chloro-N-methylbenzenesulfonamide
CID 107091417
2-(2-aminoethyl)-N-[(4-bromophenyl)methyl]-5-chloro-N-methylaniline
CID 114861618
N-[(5-bromothiophen-3-yl)methyl]-2-(chloromethyl)-N-methylaniline
CID 63541636
1-N-[(5-bromothiophen-3-yl)methyl]-4-chloro-5-fluoro-1-N-methylbenzene-1,2-diamine
CID 66078403
[2-[(5-bromothiophen-3-yl)methyl-methylamino]phenyl]methanol
CID 54982683
N-[(5-bromothiophen-3-yl)methyl]-2-chloro-N-methyl-4-(methylaminomethyl)aniline
CID 81148561
(1R)-1-[4-[(5-bromothiophen-3-yl)methyl-methylamino]-3-chlorophenyl]ethanol
CID 63371224

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-5-chloro-N-methylaniline?
The IUPAC name of 2-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-5-chloro-N-methylaniline (CID 63083687) is 2-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-5-chloro-N-methylaniline.
What is the SMILES notation for 2-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-5-chloro-N-methylaniline?
The canonical SMILES for 2-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-5-chloro-N-methylaniline is CN(Cc1csc(Br)c1)c1cc(Cl)ccc1CN.
What is the InChIKey of 2-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-5-chloro-N-methylaniline?
The InChIKey is OZBUMAIKEJWIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN2S/c1-17(7-9-4-13(14)18-8-9)12-5-11(15)3-2-10(12)6-16/h2-5,8H,6-7,16H2,1H3.
What are the key properties of 2-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-5-chloro-N-methylaniline?
2-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-5-chloro-N-methylaniline has a molecular weight of 345.69 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-5-chloro-N-methylaniline is sourced from PubChem (CID 63083687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).