N-[(4-bromothiophen-3-yl)-(3,4-dichlorophenyl)methyl]ethanamine

C13H12BrCl2NS — CID 81491587

IUPACN-[(4-bromothiophen-3-yl)-(3,4-dichlorophenyl)methyl]ethanamine
SMILESCCNC(c1ccc(Cl)c(Cl)c1)c1cscc1Br
InChIInChI=1S/C13H12BrCl2NS/c1-2-17-13(9-6-18-7-10(9)14)8-3-4-11(15)12(16)5-8/h3-7,13,17H,2H2,1H3
InChIKeySRWUCIUTNZWPOG-UHFFFAOYSA-N
MW365.12 g/mol
LogP5.52
Rot. Bonds4

About N-[(4-bromothiophen-3-yl)-(3,4-dichlorophenyl)methyl]ethanamine

N-[(4-bromothiophen-3-yl)-(3,4-dichlorophenyl)methyl]ethanamine (PubChem CID 81491587) has the molecular formula C13H12BrCl2NS and a molecular weight of 365.12 g/mol. Its IUPAC name is N-[(4-bromothiophen-3-yl)-(3,4-dichlorophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-bromothiophen-3-yl)-(3,4-dichlorophenyl)methyl]ethanamine
PubChem CID81491587
Molecular FormulaC13H12BrCl2NS
Molecular Weight365.12 g/mol
Exact Mass362.93
IUPAC NameN-[(4-bromothiophen-3-yl)-(3,4-dichlorophenyl)methyl]ethanamine
SMILESCCNC(c1ccc(Cl)c(Cl)c1)c1cscc1Br
InChIInChI=1S/C13H12BrCl2NS/c1-2-17-13(9-6-18-7-10(9)14)8-3-4-11(15)12(16)5-8/h3-7,13,17H,2H2,1H3
InChIKeySRWUCIUTNZWPOG-UHFFFAOYSA-N
XLogP5.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.12
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-bromo-4-fluorophenyl)-(4-bromothiophen-3-yl)methyl]ethanamine
CID 82810486
N-[(2-bromophenyl)-(3,4-dichlorophenyl)methyl]ethanamine
CID 43492861
N-[(2,4-dibromophenyl)-(3,4-dichlorophenyl)methyl]ethanamine
CID 107944930
N-[(3,4-dichlorophenyl)-thiophen-3-ylmethyl]ethanamine
CID 43492782
N-[(4-bromothiophen-3-yl)-(3-methoxy-4-methylphenyl)methyl]ethanamine
CID 105010666
N-[(4-bromothiophen-3-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine
CID 105010722
N-[(4-bromothiophen-3-yl)-(3-propan-2-yloxyphenyl)methyl]ethanamine
CID 105010681
N-[(4-bromo-3-chlorophenyl)-(2,5-dibromothiophen-3-yl)methyl]ethanamine
CID 81290003
N-[(3,4-dichlorophenyl)-(4-ethylphenyl)methyl]ethanamine
CID 43491461
N-[(3,4-dichlorophenyl)-(3,5-dichlorophenyl)methyl]ethanamine
CID 43492862
N-[(3-chloro-4-methoxyphenyl)-(4-methylthiophen-3-yl)methyl]ethanamine
CID 79802713
N-[(5-bromo-3-pyridinyl)-(3,4-dichlorophenyl)methyl]ethanamine
CID 43492810

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-3-yl)-(3,4-dichlorophenyl)methyl]ethanamine?
The IUPAC name of N-[(4-bromothiophen-3-yl)-(3,4-dichlorophenyl)methyl]ethanamine (CID 81491587) is N-[(4-bromothiophen-3-yl)-(3,4-dichlorophenyl)methyl]ethanamine.
What is the SMILES notation for N-[(4-bromothiophen-3-yl)-(3,4-dichlorophenyl)methyl]ethanamine?
The canonical SMILES for N-[(4-bromothiophen-3-yl)-(3,4-dichlorophenyl)methyl]ethanamine is CCNC(c1ccc(Cl)c(Cl)c1)c1cscc1Br.
What is the InChIKey of N-[(4-bromothiophen-3-yl)-(3,4-dichlorophenyl)methyl]ethanamine?
The InChIKey is SRWUCIUTNZWPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrCl2NS/c1-2-17-13(9-6-18-7-10(9)14)8-3-4-11(15)12(16)5-8/h3-7,13,17H,2H2,1H3.
What are the key properties of N-[(4-bromothiophen-3-yl)-(3,4-dichlorophenyl)methyl]ethanamine?
N-[(4-bromothiophen-3-yl)-(3,4-dichlorophenyl)methyl]ethanamine has a molecular weight of 365.12 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-3-yl)-(3,4-dichlorophenyl)methyl]ethanamine is sourced from PubChem (CID 81491587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).