N-[(4-bromothiophen-2-yl)methyl]-1-(2,4,5-trimethoxyphenyl)methanamine

C15H18BrNO3S — CID 60664778

IUPACN-[(4-bromothiophen-2-yl)methyl]-1-(2,4,5-trimethoxyphenyl)methanamine
SMILESCOc1cc(OC)c(OC)cc1CNCc1cc(Br)cs1
InChIInChI=1S/C15H18BrNO3S/c1-18-13-6-15(20-3)14(19-2)4-10(13)7-17-8-12-5-11(16)9-21-12/h4-6,9,17H,7-8H2,1-3H3
InChIKeyIGYRQWQCCFDRRR-UHFFFAOYSA-N
MW372.28 g/mol
LogP3.83
Rot. Bonds7

About N-[(4-bromothiophen-2-yl)methyl]-1-(2,4,5-trimethoxyphenyl)methanamine

N-[(4-bromothiophen-2-yl)methyl]-1-(2,4,5-trimethoxyphenyl)methanamine (PubChem CID 60664778) has the molecular formula C15H18BrNO3S and a molecular weight of 372.28 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-1-(2,4,5-trimethoxyphenyl)methanamine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-1-(2,4,5-trimethoxyphenyl)methanamine
PubChem CID60664778
Molecular FormulaC15H18BrNO3S
Molecular Weight372.28 g/mol
Exact Mass371.02
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-1-(2,4,5-trimethoxyphenyl)methanamine
SMILESCOc1cc(OC)c(OC)cc1CNCc1cc(Br)cs1
InChIInChI=1S/C15H18BrNO3S/c1-18-13-6-15(20-3)14(19-2)4-10(13)7-17-8-12-5-11(16)9-21-12/h4-6,9,17H,7-8H2,1-3H3
InChIKeyIGYRQWQCCFDRRR-UHFFFAOYSA-N
XLogP3.83
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.28
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-bromothiophen-2-yl)-N-[(3,5-dibromo-2-methoxyphenyl)methyl]methanamine
CID 47271899
1-(4-bromothiophen-2-yl)-N-[(2-chloro-6-methoxyphenyl)methyl]methanamine
CID 115634848
1-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-[(4-bromothiophen-2-yl)methyl]methanamine
CID 60958221
1-(4-bromothiophen-2-yl)-N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]methanamine
CID 60956586
1-[(4-bromothiophen-2-yl)methylamino]propan-2-ol
CID 43392242
N-[(2-methoxy-5-methylphenyl)methyl]-1-(2,4,5-trimethoxyphenyl)methanamine
CID 46823346
N-[(4-bromothiophen-2-yl)methyl]-1-(3,4-dimethoxyphenyl)ethanamine
CID 60961440
N-[(4-bromothiophen-2-yl)methyl]-2-(2-methoxyethylsulfanyl)ethanamine
CID 62577392
N-methyl-N'-[(2,4,5-trimethoxyphenyl)methyl]ethane-1,2-diamine
CID 113405170
N-[(4-bromothiophen-2-yl)methyl]-2-(2-methoxyphenyl)acetamide
CID 47250123
1-(4-bromothiophen-2-yl)-N-[(2,6-dimethylphenyl)methyl]methanamine
CID 81327681
N-[(4-bromothiophen-2-yl)methyl]-1-(4-methylphenyl)methanamine
CID 28833347

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-1-(2,4,5-trimethoxyphenyl)methanamine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-1-(2,4,5-trimethoxyphenyl)methanamine (CID 60664778) is N-[(4-bromothiophen-2-yl)methyl]-1-(2,4,5-trimethoxyphenyl)methanamine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-1-(2,4,5-trimethoxyphenyl)methanamine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-1-(2,4,5-trimethoxyphenyl)methanamine is COc1cc(OC)c(OC)cc1CNCc1cc(Br)cs1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-1-(2,4,5-trimethoxyphenyl)methanamine?
The InChIKey is IGYRQWQCCFDRRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO3S/c1-18-13-6-15(20-3)14(19-2)4-10(13)7-17-8-12-5-11(16)9-21-12/h4-6,9,17H,7-8H2,1-3H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-1-(2,4,5-trimethoxyphenyl)methanamine?
N-[(4-bromothiophen-2-yl)methyl]-1-(2,4,5-trimethoxyphenyl)methanamine has a molecular weight of 372.28 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-1-(2,4,5-trimethoxyphenyl)methanamine is sourced from PubChem (CID 60664778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).