N-[(3-bromo-4-methoxyphenyl)-(4-bromothiophen-3-yl)methyl]propan-1-amine

C15H17Br2NOS — CID 105010525

IUPACN-[(3-bromo-4-methoxyphenyl)-(4-bromothiophen-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(OC)c(Br)c1)c1cscc1Br
InChIInChI=1S/C15H17Br2NOS/c1-3-6-18-15(11-8-20-9-13(11)17)10-4-5-14(19-2)12(16)7-10/h4-5,7-9,15,18H,3,6H2,1-2H3
InChIKeyCMEHJNIOOIFXLL-UHFFFAOYSA-N
MW419.18 g/mol
LogP5.37
Rot. Bonds6

About N-[(3-bromo-4-methoxyphenyl)-(4-bromothiophen-3-yl)methyl]propan-1-amine

N-[(3-bromo-4-methoxyphenyl)-(4-bromothiophen-3-yl)methyl]propan-1-amine (PubChem CID 105010525) has the molecular formula C15H17Br2NOS and a molecular weight of 419.18 g/mol. Its IUPAC name is N-[(3-bromo-4-methoxyphenyl)-(4-bromothiophen-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-methoxyphenyl)-(4-bromothiophen-3-yl)methyl]propan-1-amine
PubChem CID105010525
Molecular FormulaC15H17Br2NOS
Molecular Weight419.18 g/mol
Exact Mass416.94
IUPAC NameN-[(3-bromo-4-methoxyphenyl)-(4-bromothiophen-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(OC)c(Br)c1)c1cscc1Br
InChIInChI=1S/C15H17Br2NOS/c1-3-6-18-15(11-8-20-9-13(11)17)10-4-5-14(19-2)12(16)7-10/h4-5,7-9,15,18H,3,6H2,1-2H3
InChIKeyCMEHJNIOOIFXLL-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-[(3-bromo-4-methoxyphenyl)-(4-bromophenyl)methyl]propan-1-amine
CID 43493875
N-[(4-bromothiophen-3-yl)-(3-methoxy-4-methylphenyl)methyl]ethanamine
CID 105010666
N-[(4-bromothiophen-3-yl)-(3,4-difluorophenyl)methyl]propan-1-amine
CID 79596511
N-[(3-bromo-4-methoxyphenyl)-(4-chlorophenyl)methyl]propan-1-amine
CID 43493876
N-[(3-bromo-4-methoxyphenyl)-(5-bromothiophen-2-yl)methyl]propan-1-amine
CID 43493838
N-[(4-bromothiophen-3-yl)-(3-methoxythiophen-2-yl)methyl]propan-1-amine
CID 105010612
N-[(4-bromothiophen-3-yl)-phenylmethyl]propan-1-amine
CID 79595968
N-[(4-bromothiophen-3-yl)-quinoxalin-6-ylmethyl]propan-1-amine
CID 79590361
N-[(3-bromo-4-methoxyphenyl)-(3-methylphenyl)methyl]propan-1-amine
CID 43493872
N-[(4-bromothiophen-3-yl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]propan-1-amine
CID 105010828
N-[(4-bromothiophen-3-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]propan-1-amine
CID 105010416
N-[(3-bromo-4-methoxyphenyl)-(3-chloro-4-methylthiophen-2-yl)methyl]propan-1-amine
CID 103400867

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methoxyphenyl)-(4-bromothiophen-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3-bromo-4-methoxyphenyl)-(4-bromothiophen-3-yl)methyl]propan-1-amine (CID 105010525) is N-[(3-bromo-4-methoxyphenyl)-(4-bromothiophen-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromo-4-methoxyphenyl)-(4-bromothiophen-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-bromo-4-methoxyphenyl)-(4-bromothiophen-3-yl)methyl]propan-1-amine is CCCNC(c1ccc(OC)c(Br)c1)c1cscc1Br.
What is the InChIKey of N-[(3-bromo-4-methoxyphenyl)-(4-bromothiophen-3-yl)methyl]propan-1-amine?
The InChIKey is CMEHJNIOOIFXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Br2NOS/c1-3-6-18-15(11-8-20-9-13(11)17)10-4-5-14(19-2)12(16)7-10/h4-5,7-9,15,18H,3,6H2,1-2H3.
What are the key properties of N-[(3-bromo-4-methoxyphenyl)-(4-bromothiophen-3-yl)methyl]propan-1-amine?
N-[(3-bromo-4-methoxyphenyl)-(4-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-[(3-bromo-4-methoxyphenyl)-(4-bromothiophen-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 105010525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).