1-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-[(4-bromothiophen-2-yl)methyl]methanamine

C15H17Br2NO2S — CID 60958221

IUPAC1-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-[(4-bromothiophen-2-yl)methyl]methanamine
SMILESCCOc1c(Br)cc(CNCc2cc(Br)cs2)cc1OC
InChIInChI=1S/C15H17Br2NO2S/c1-3-20-15-13(17)4-10(5-14(15)19-2)7-18-8-12-6-11(16)9-21-12/h4-6,9,18H,3,7-8H2,1-2H3
InChIKeyCXZKYPBHCWZCSZ-UHFFFAOYSA-N
MW435.18 g/mol
LogP4.97
Rot. Bonds7

About 1-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-[(4-bromothiophen-2-yl)methyl]methanamine

1-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-[(4-bromothiophen-2-yl)methyl]methanamine (PubChem CID 60958221) has the molecular formula C15H17Br2NO2S and a molecular weight of 435.18 g/mol. Its IUPAC name is 1-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-[(4-bromothiophen-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-[(4-bromothiophen-2-yl)methyl]methanamine
PubChem CID60958221
Molecular FormulaC15H17Br2NO2S
Molecular Weight435.18 g/mol
Exact Mass432.93
IUPAC Name1-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-[(4-bromothiophen-2-yl)methyl]methanamine
SMILESCCOc1c(Br)cc(CNCc2cc(Br)cs2)cc1OC
InChIInChI=1S/C15H17Br2NO2S/c1-3-20-15-13(17)4-10(5-14(15)19-2)7-18-8-12-6-11(16)9-21-12/h4-6,9,18H,3,7-8H2,1-2H3
InChIKeyCXZKYPBHCWZCSZ-UHFFFAOYSA-N
XLogP4.97
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.18
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]but-2-yn-1-amine
CID 115866429
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]prop-2-en-1-amine;hydrochloride
CID 17291767
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]pentan-1-amine;hydrochloride
CID 17292240
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-2,2,3,3-tetrafluoropropan-1-amine
CID 103529678
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 115594116
N-[[3-bromo-5-methoxy-4-(methoxymethoxy)phenyl]methyl]ethanamine
CID 65365362
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-methylsulfanylpropan-1-amine
CID 63982106
4-[[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]methyl]benzoic acid;hydrochloride
CID 17295691
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(3-chloro-4-fluorophenyl)methanamine
CID 60615929
N-[(3-bromo-4,5-diethoxyphenyl)methyl]-1-(2-methoxyphenyl)methanamine;hydrochloride
CID 17208159
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-methylbutan-2-amine
CID 43406310
4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-3-methylbutan-1-ol
CID 66091055

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-[(4-bromothiophen-2-yl)methyl]methanamine?
The IUPAC name of 1-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-[(4-bromothiophen-2-yl)methyl]methanamine (CID 60958221) is 1-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-[(4-bromothiophen-2-yl)methyl]methanamine.
What is the SMILES notation for 1-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-[(4-bromothiophen-2-yl)methyl]methanamine?
The canonical SMILES for 1-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-[(4-bromothiophen-2-yl)methyl]methanamine is CCOc1c(Br)cc(CNCc2cc(Br)cs2)cc1OC.
What is the InChIKey of 1-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-[(4-bromothiophen-2-yl)methyl]methanamine?
The InChIKey is CXZKYPBHCWZCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Br2NO2S/c1-3-20-15-13(17)4-10(5-14(15)19-2)7-18-8-12-6-11(16)9-21-12/h4-6,9,18H,3,7-8H2,1-2H3.
What are the key properties of 1-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-[(4-bromothiophen-2-yl)methyl]methanamine?
1-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-[(4-bromothiophen-2-yl)methyl]methanamine has a molecular weight of 435.18 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-[(4-bromothiophen-2-yl)methyl]methanamine is sourced from PubChem (CID 60958221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).