N-[(5-bromo-2-methoxyphenyl)-(5-bromothiophen-3-yl)methyl]propan-1-amine

C15H17Br2NOS — CID 107960800

IUPACN-[(5-bromo-2-methoxyphenyl)-(5-bromothiophen-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1csc(Br)c1)c1cc(Br)ccc1OC
InChIInChI=1S/C15H17Br2NOS/c1-3-6-18-15(10-7-14(17)20-9-10)12-8-11(16)4-5-13(12)19-2/h4-5,7-9,15,18H,3,6H2,1-2H3
InChIKeyYWRBOZIVYPFUCW-UHFFFAOYSA-N
MW419.18 g/mol
LogP5.37
Rot. Bonds6

About N-[(5-bromo-2-methoxyphenyl)-(5-bromothiophen-3-yl)methyl]propan-1-amine

N-[(5-bromo-2-methoxyphenyl)-(5-bromothiophen-3-yl)methyl]propan-1-amine (PubChem CID 107960800) has the molecular formula C15H17Br2NOS and a molecular weight of 419.18 g/mol. Its IUPAC name is N-[(5-bromo-2-methoxyphenyl)-(5-bromothiophen-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-methoxyphenyl)-(5-bromothiophen-3-yl)methyl]propan-1-amine
PubChem CID107960800
Molecular FormulaC15H17Br2NOS
Molecular Weight419.18 g/mol
Exact Mass416.94
IUPAC NameN-[(5-bromo-2-methoxyphenyl)-(5-bromothiophen-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1csc(Br)c1)c1cc(Br)ccc1OC
InChIInChI=1S/C15H17Br2NOS/c1-3-6-18-15(10-7-14(17)20-9-10)12-8-11(16)4-5-13(12)19-2/h4-5,7-9,15,18H,3,6H2,1-2H3
InChIKeyYWRBOZIVYPFUCW-UHFFFAOYSA-N
XLogP5.37
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.18
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-bromo-2-methoxyphenyl)-thiophen-3-ylmethyl]propan-1-amine
CID 43493887
N-[(5-bromo-2-fluorophenyl)-(5-bromothiophen-3-yl)methyl]propan-1-amine
CID 105167470
N-[(5-bromo-2-methoxyphenyl)-(5-methylfuran-3-yl)methyl]propan-1-amine
CID 114820042
N-[(5-bromo-2-methoxyphenyl)-(furan-2-yl)methyl]propan-1-amine
CID 43493888
2-bromo-4-[bromo-(5-bromo-2-methoxyphenyl)methyl]thiophene
CID 107964586
N-[(5-bromo-2-methylphenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine
CID 104991139
N-[(5-bromothiophen-3-yl)-(2,3-dichlorophenyl)methyl]propan-1-amine
CID 105141905
N-[(4-bromothiophen-2-yl)-(5-fluoro-2-methoxyphenyl)methyl]propan-1-amine
CID 82770851
N-[(5-bromo-2-methylphenyl)-(2-methoxyphenyl)methyl]propan-1-amine
CID 115792512
N-[(5-bromo-2-fluorophenyl)-(5-methylthiophen-3-yl)methyl]propan-1-amine
CID 114894983
N-[(3-bromo-4-methoxyphenyl)-(4-bromothiophen-3-yl)methyl]propan-1-amine
CID 105010525
N-[(5-bromothiophen-3-yl)-(3-chloro-2,4-dimethoxyphenyl)methyl]ethanamine
CID 107961375

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methoxyphenyl)-(5-bromothiophen-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(5-bromo-2-methoxyphenyl)-(5-bromothiophen-3-yl)methyl]propan-1-amine (CID 107960800) is N-[(5-bromo-2-methoxyphenyl)-(5-bromothiophen-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-bromo-2-methoxyphenyl)-(5-bromothiophen-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-bromo-2-methoxyphenyl)-(5-bromothiophen-3-yl)methyl]propan-1-amine is CCCNC(c1csc(Br)c1)c1cc(Br)ccc1OC.
What is the InChIKey of N-[(5-bromo-2-methoxyphenyl)-(5-bromothiophen-3-yl)methyl]propan-1-amine?
The InChIKey is YWRBOZIVYPFUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Br2NOS/c1-3-6-18-15(10-7-14(17)20-9-10)12-8-11(16)4-5-13(12)19-2/h4-5,7-9,15,18H,3,6H2,1-2H3.
What are the key properties of N-[(5-bromo-2-methoxyphenyl)-(5-bromothiophen-3-yl)methyl]propan-1-amine?
N-[(5-bromo-2-methoxyphenyl)-(5-bromothiophen-3-yl)methyl]propan-1-amine has a molecular weight of 419.18 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-methoxyphenyl)-(5-bromothiophen-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 107960800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).