N-[(5-bromothiophen-3-yl)-(3-chloro-2,4-dimethoxyphenyl)methyl]ethanamine

C15H17BrClNO2S — CID 107961375

IUPACN-[(5-bromothiophen-3-yl)-(3-chloro-2,4-dimethoxyphenyl)methyl]ethanamine
SMILESCCNC(c1csc(Br)c1)c1ccc(OC)c(Cl)c1OC
InChIInChI=1S/C15H17BrClNO2S/c1-4-18-14(9-7-12(16)21-8-9)10-5-6-11(19-2)13(17)15(10)20-3/h5-8,14,18H,4H2,1-3H3
InChIKeyBKEHYORVHSKSGY-UHFFFAOYSA-N
MW390.73 g/mol
LogP4.88
Rot. Bonds6

About N-[(5-bromothiophen-3-yl)-(3-chloro-2,4-dimethoxyphenyl)methyl]ethanamine

N-[(5-bromothiophen-3-yl)-(3-chloro-2,4-dimethoxyphenyl)methyl]ethanamine (PubChem CID 107961375) has the molecular formula C15H17BrClNO2S and a molecular weight of 390.73 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)-(3-chloro-2,4-dimethoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)-(3-chloro-2,4-dimethoxyphenyl)methyl]ethanamine
PubChem CID107961375
Molecular FormulaC15H17BrClNO2S
Molecular Weight390.73 g/mol
Exact Mass388.99
IUPAC NameN-[(5-bromothiophen-3-yl)-(3-chloro-2,4-dimethoxyphenyl)methyl]ethanamine
SMILESCCNC(c1csc(Br)c1)c1ccc(OC)c(Cl)c1OC
InChIInChI=1S/C15H17BrClNO2S/c1-4-18-14(9-7-12(16)21-8-9)10-5-6-11(19-2)13(17)15(10)20-3/h5-8,14,18H,4H2,1-3H3
InChIKeyBKEHYORVHSKSGY-UHFFFAOYSA-N
XLogP4.88
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.73
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-bromothiophen-3-yl)-(3-methoxy-2-pyridinyl)methyl]ethanamine
CID 114054416
N-[(5-bromo-2-methoxyphenyl)-(5-bromothiophen-3-yl)methyl]propan-1-amine
CID 107960800
1-(5-bromothiophen-3-yl)-1-(5-chloro-2-methoxyphenyl)-N-methylmethanamine
CID 105141025
N-[(3-bromo-2,4-dimethoxyphenyl)-(thiadiazol-4-yl)methyl]ethanamine
CID 103524505
(5-bromothiophen-3-yl)-(2,3,4-trimethoxyphenyl)methanamine
CID 107960853
N-[(5-bromothiophen-3-yl)-(2,5-diethylphenyl)methyl]ethanamine
CID 107961012
N-[(4-bromo-2-methoxyphenyl)-(4-chlorophenyl)methyl]ethanamine
CID 115368913
N-[(3-bromo-4-propoxyphenyl)-(5-bromothiophen-3-yl)methyl]ethanamine
CID 107961353
2-(3-bromo-4-methoxyphenyl)-1-(5-bromothiophen-3-yl)-N-ethylethanamine
CID 105110896
N-[(2-bromo-4-chlorophenyl)-(3-chloro-4-methoxyphenyl)methyl]ethanamine
CID 107987395
N-[(2-bromo-4-chlorophenyl)-(5-methylthiophen-3-yl)methyl]ethanamine
CID 107993609
N-[(4-bromo-3-chloro-2-fluorophenyl)-(5-bromothiophen-3-yl)methyl]propan-1-amine
CID 106764663

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-3-yl)-(3-chloro-2,4-dimethoxyphenyl)methyl]ethanamine?
The IUPAC name of N-[(5-bromothiophen-3-yl)-(3-chloro-2,4-dimethoxyphenyl)methyl]ethanamine (CID 107961375) is N-[(5-bromothiophen-3-yl)-(3-chloro-2,4-dimethoxyphenyl)methyl]ethanamine.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)-(3-chloro-2,4-dimethoxyphenyl)methyl]ethanamine?
The canonical SMILES for N-[(5-bromothiophen-3-yl)-(3-chloro-2,4-dimethoxyphenyl)methyl]ethanamine is CCNC(c1csc(Br)c1)c1ccc(OC)c(Cl)c1OC.
What is the InChIKey of N-[(5-bromothiophen-3-yl)-(3-chloro-2,4-dimethoxyphenyl)methyl]ethanamine?
The InChIKey is BKEHYORVHSKSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrClNO2S/c1-4-18-14(9-7-12(16)21-8-9)10-5-6-11(19-2)13(17)15(10)20-3/h5-8,14,18H,4H2,1-3H3.
What are the key properties of N-[(5-bromothiophen-3-yl)-(3-chloro-2,4-dimethoxyphenyl)methyl]ethanamine?
N-[(5-bromothiophen-3-yl)-(3-chloro-2,4-dimethoxyphenyl)methyl]ethanamine has a molecular weight of 390.73 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-3-yl)-(3-chloro-2,4-dimethoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 107961375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).