2-[(5-bromothiophen-3-yl)methyl-methylamino]-6-chlorobenzaldehyde

C13H11BrClNOS — CID 63535975

IUPAC2-[(5-bromothiophen-3-yl)methyl-methylamino]-6-chlorobenzaldehyde
SMILESCN(Cc1csc(Br)c1)c1cccc(Cl)c1C=O
InChIInChI=1S/C13H11BrClNOS/c1-16(6-9-5-13(14)18-8-9)12-4-2-3-11(15)10(12)7-17/h2-5,7-8H,6H2,1H3
InChIKeyDPQRHUAPNZEGKS-UHFFFAOYSA-N
MW344.66 g/mol
LogP4.61
Rot. Bonds4

About 2-[(5-bromothiophen-3-yl)methyl-methylamino]-6-chlorobenzaldehyde

2-[(5-bromothiophen-3-yl)methyl-methylamino]-6-chlorobenzaldehyde (PubChem CID 63535975) has the molecular formula C13H11BrClNOS and a molecular weight of 344.66 g/mol. Its IUPAC name is 2-[(5-bromothiophen-3-yl)methyl-methylamino]-6-chlorobenzaldehyde.

Molecular Properties

Compound Name2-[(5-bromothiophen-3-yl)methyl-methylamino]-6-chlorobenzaldehyde
PubChem CID63535975
Molecular FormulaC13H11BrClNOS
Molecular Weight344.66 g/mol
Exact Mass342.94
IUPAC Name2-[(5-bromothiophen-3-yl)methyl-methylamino]-6-chlorobenzaldehyde
SMILESCN(Cc1csc(Br)c1)c1cccc(Cl)c1C=O
InChIInChI=1S/C13H11BrClNOS/c1-16(6-9-5-13(14)18-8-9)12-4-2-3-11(15)10(12)7-17/h2-5,7-8H,6H2,1H3
InChIKeyDPQRHUAPNZEGKS-UHFFFAOYSA-N
XLogP4.61
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.66
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(5-bromothiophen-3-yl)methyl-methylamino]-2-chlorobenzaldehyde
CID 114064085
2-(2-aminobutyl)-N-[(5-bromothiophen-3-yl)methyl]-3-chloro-N-methylaniline
CID 63816363
2-chloro-6-[furan-3-ylmethyl(methyl)amino]benzaldehyde
CID 61422339
N-[(5-bromothiophen-3-yl)methyl]-2-(chloromethyl)-N-methylaniline
CID 63541636
2-[(5-bromothiophen-3-yl)methyl-methylamino]-5-fluorobenzaldehyde
CID 54982394
1-N-[(5-bromothiophen-3-yl)methyl]-1-N-methyl-3-methylsulfonylbenzene-1,2-diamine
CID 82002956
[2-[(5-bromothiophen-3-yl)methyl-methylamino]phenyl]methanol
CID 54982683
(1R)-1-[4-[(5-bromothiophen-3-yl)methyl-methylamino]-3-chlorophenyl]ethanol
CID 63371224
N-[(5-bromothiophen-3-yl)methyl]-2-chloro-N-methyl-4-(methylaminomethyl)aniline
CID 81148561
2-bromo-6-[(5-bromothiophen-3-yl)methyl-methylamino]benzenecarbothioamide
CID 114882178
2-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-5-chloro-N-methylaniline
CID 63083687
1-N-[(5-bromothiophen-3-yl)methyl]-4-chloro-5-fluoro-1-N-methylbenzene-1,2-diamine
CID 66078403

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-3-yl)methyl-methylamino]-6-chlorobenzaldehyde?
The IUPAC name of 2-[(5-bromothiophen-3-yl)methyl-methylamino]-6-chlorobenzaldehyde (CID 63535975) is 2-[(5-bromothiophen-3-yl)methyl-methylamino]-6-chlorobenzaldehyde.
What is the SMILES notation for 2-[(5-bromothiophen-3-yl)methyl-methylamino]-6-chlorobenzaldehyde?
The canonical SMILES for 2-[(5-bromothiophen-3-yl)methyl-methylamino]-6-chlorobenzaldehyde is CN(Cc1csc(Br)c1)c1cccc(Cl)c1C=O.
What is the InChIKey of 2-[(5-bromothiophen-3-yl)methyl-methylamino]-6-chlorobenzaldehyde?
The InChIKey is DPQRHUAPNZEGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClNOS/c1-16(6-9-5-13(14)18-8-9)12-4-2-3-11(15)10(12)7-17/h2-5,7-8H,6H2,1H3.
What are the key properties of 2-[(5-bromothiophen-3-yl)methyl-methylamino]-6-chlorobenzaldehyde?
2-[(5-bromothiophen-3-yl)methyl-methylamino]-6-chlorobenzaldehyde has a molecular weight of 344.66 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-3-yl)methyl-methylamino]-6-chlorobenzaldehyde is sourced from PubChem (CID 63535975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).