1-N-[(3-bromothiophen-2-yl)methyl]-3-chloro-2-N,2-N-dimethylbenzene-1,2-diamine

C13H14BrClN2S — CID 115380101

IUPAC1-N-[(3-bromothiophen-2-yl)methyl]-3-chloro-2-N,2-N-dimethylbenzene-1,2-diamine
SMILESCN(C)c1c(Cl)cccc1NCc1sccc1Br
InChIInChI=1S/C13H14BrClN2S/c1-17(2)13-10(15)4-3-5-11(13)16-8-12-9(14)6-7-18-12/h3-7,16H,8H2,1-2H3
InChIKeyKGBZPXPGLBMUOM-UHFFFAOYSA-N
MW345.69 g/mol
LogP4.84
Rot. Bonds4

About 1-N-[(3-bromothiophen-2-yl)methyl]-3-chloro-2-N,2-N-dimethylbenzene-1,2-diamine

1-N-[(3-bromothiophen-2-yl)methyl]-3-chloro-2-N,2-N-dimethylbenzene-1,2-diamine (PubChem CID 115380101) has the molecular formula C13H14BrClN2S and a molecular weight of 345.69 g/mol. Its IUPAC name is 1-N-[(3-bromothiophen-2-yl)methyl]-3-chloro-2-N,2-N-dimethylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[(3-bromothiophen-2-yl)methyl]-3-chloro-2-N,2-N-dimethylbenzene-1,2-diamine
PubChem CID115380101
Molecular FormulaC13H14BrClN2S
Molecular Weight345.69 g/mol
Exact Mass343.97
IUPAC Name1-N-[(3-bromothiophen-2-yl)methyl]-3-chloro-2-N,2-N-dimethylbenzene-1,2-diamine
SMILESCN(C)c1c(Cl)cccc1NCc1sccc1Br
InChIInChI=1S/C13H14BrClN2S/c1-17(2)13-10(15)4-3-5-11(13)16-8-12-9(14)6-7-18-12/h3-7,16H,8H2,1-2H3
InChIKeyKGBZPXPGLBMUOM-UHFFFAOYSA-N
XLogP4.84
TPSA15.27 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 ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-[[3-chloro-2-(dimethylamino)anilino]methyl]thiophen-3-yl]acetamide
CID 66386165
1-N-[(3-bromothiophen-2-yl)methyl]-2-N,2-N-dimethylbenzene-1,2-diamine
CID 115380037
3-chloro-2-N,2-N-dimethyl-1-N-[(4-methyl-1,3-thiazol-2-yl)methyl]benzene-1,2-diamine
CID 115968319
3-chloro-2-N,2-N-dimethyl-1-N-(thiophen-3-ylmethyl)benzene-1,2-diamine
CID 43739755
3-chloro-2-N,2-N-dimethyl-1-N-(1,3-thiazol-5-ylmethyl)benzene-1,2-diamine
CID 62759450
2-bromo-4-[[3-chloro-2-(dimethylamino)anilino]methyl]phenol
CID 63045727
N-[(3-bromothiophen-2-yl)methyl]-2-chloro-4-methylaniline
CID 63488835
3-chloro-2-N,2-N-dimethyl-1-N-[(4-methylphenyl)methyl]benzene-1,2-diamine
CID 43739721
N-[(3-bromothiophen-2-yl)methyl]-3-chloro-2-(1,2,4-triazol-1-yl)aniline
CID 115380035
3-chloro-1-N-(2,2-dimethylpropyl)-2-N,2-N-dimethylbenzene-1,2-diamine
CID 61326393
3-chloro-2-N,2-N-dimethyl-1-N-[(4-propan-2-ylphenyl)methyl]benzene-1,2-diamine
CID 43739761
N-[(3-bromothiophen-2-yl)methyl]-2-chloro-6-(trifluoromethyl)aniline
CID 63487816

Frequently Asked Questions

What is the IUPAC name of 1-N-[(3-bromothiophen-2-yl)methyl]-3-chloro-2-N,2-N-dimethylbenzene-1,2-diamine?
The IUPAC name of 1-N-[(3-bromothiophen-2-yl)methyl]-3-chloro-2-N,2-N-dimethylbenzene-1,2-diamine (CID 115380101) is 1-N-[(3-bromothiophen-2-yl)methyl]-3-chloro-2-N,2-N-dimethylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-[(3-bromothiophen-2-yl)methyl]-3-chloro-2-N,2-N-dimethylbenzene-1,2-diamine?
The canonical SMILES for 1-N-[(3-bromothiophen-2-yl)methyl]-3-chloro-2-N,2-N-dimethylbenzene-1,2-diamine is CN(C)c1c(Cl)cccc1NCc1sccc1Br.
What is the InChIKey of 1-N-[(3-bromothiophen-2-yl)methyl]-3-chloro-2-N,2-N-dimethylbenzene-1,2-diamine?
The InChIKey is KGBZPXPGLBMUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN2S/c1-17(2)13-10(15)4-3-5-11(13)16-8-12-9(14)6-7-18-12/h3-7,16H,8H2,1-2H3.
What are the key properties of 1-N-[(3-bromothiophen-2-yl)methyl]-3-chloro-2-N,2-N-dimethylbenzene-1,2-diamine?
1-N-[(3-bromothiophen-2-yl)methyl]-3-chloro-2-N,2-N-dimethylbenzene-1,2-diamine has a molecular weight of 345.69 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(3-bromothiophen-2-yl)methyl]-3-chloro-2-N,2-N-dimethylbenzene-1,2-diamine is sourced from PubChem (CID 115380101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).