1-[3,5-dibromo-4-[(5-chlorothiophen-2-yl)methoxy]phenyl]-N-methylmethanamine

C13H12Br2ClNOS — CID 107741708

IUPAC1-[3,5-dibromo-4-[(5-chlorothiophen-2-yl)methoxy]phenyl]-N-methylmethanamine
SMILESCNCc1cc(Br)c(OCc2ccc(Cl)s2)c(Br)c1
InChIInChI=1S/C13H12Br2ClNOS/c1-17-6-8-4-10(14)13(11(15)5-8)18-7-9-2-3-12(16)19-9/h2-5,17H,6-7H2,1H3
InChIKeyJDNNUSNABBYSAT-UHFFFAOYSA-N
MW425.57 g/mol
LogP5.22
Rot. Bonds5

About 1-[3,5-dibromo-4-[(5-chlorothiophen-2-yl)methoxy]phenyl]-N-methylmethanamine

1-[3,5-dibromo-4-[(5-chlorothiophen-2-yl)methoxy]phenyl]-N-methylmethanamine (PubChem CID 107741708) has the molecular formula C13H12Br2ClNOS and a molecular weight of 425.57 g/mol. Its IUPAC name is 1-[3,5-dibromo-4-[(5-chlorothiophen-2-yl)methoxy]phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[3,5-dibromo-4-[(5-chlorothiophen-2-yl)methoxy]phenyl]-N-methylmethanamine
PubChem CID107741708
Molecular FormulaC13H12Br2ClNOS
Molecular Weight425.57 g/mol
Exact Mass422.87
IUPAC Name1-[3,5-dibromo-4-[(5-chlorothiophen-2-yl)methoxy]phenyl]-N-methylmethanamine
SMILESCNCc1cc(Br)c(OCc2ccc(Cl)s2)c(Br)c1
InChIInChI=1S/C13H12Br2ClNOS/c1-17-6-8-4-10(14)13(11(15)5-8)18-7-9-2-3-12(16)19-9/h2-5,17H,6-7H2,1H3
InChIKeyJDNNUSNABBYSAT-UHFFFAOYSA-N
XLogP5.22
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.57
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(5-chlorothiophen-2-yl)methoxy]-3,5-dimethoxyphenyl]-N-methylmethanamine
CID 60889448
1-[3-bromo-2-[(5-chlorothiophen-2-yl)methoxy]phenyl]-N-methylmethanamine
CID 61390194
2-[[2-bromo-4-(bromomethyl)-6-ethoxyphenoxy]methyl]-5-chlorothiophene
CID 43627312
1-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-N-methylmethanamine
CID 107741801
N-[[4-[(5-chlorothiophen-2-yl)methoxy]-3,5-dimethylphenyl]methyl]ethanamine
CID 63500605
1-[3,5-dibromo-4-[(2-bromophenyl)methoxy]phenyl]-N-methylmethanamine
CID 107741910
1-[3,5-dibromo-4-(methoxymethoxy)phenyl]-N-methylmethanamine
CID 107741642
1-[3,5-dibromo-4-[(3,5-dimethylphenyl)methoxy]phenyl]-N-methylmethanamine
CID 107741740
1-[3,5-dibromo-4-[(2,6-dimethylphenyl)methoxy]phenyl]-N-methylmethanamine
CID 107741928
1-[3,5-dibromo-4-[(2-chloro-4-methylphenyl)methoxy]phenyl]-N-methylmethanamine
CID 107741724
1-[5-chloro-2-[(5-chlorothiophen-2-yl)methoxy]phenyl]-N-methylmethanamine
CID 60882194
1-[3,5-dibromo-4-[(3-methylphenyl)methoxy]phenyl]-N-methylmethanamine
CID 107741925

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dibromo-4-[(5-chlorothiophen-2-yl)methoxy]phenyl]-N-methylmethanamine?
The IUPAC name of 1-[3,5-dibromo-4-[(5-chlorothiophen-2-yl)methoxy]phenyl]-N-methylmethanamine (CID 107741708) is 1-[3,5-dibromo-4-[(5-chlorothiophen-2-yl)methoxy]phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[3,5-dibromo-4-[(5-chlorothiophen-2-yl)methoxy]phenyl]-N-methylmethanamine?
The canonical SMILES for 1-[3,5-dibromo-4-[(5-chlorothiophen-2-yl)methoxy]phenyl]-N-methylmethanamine is CNCc1cc(Br)c(OCc2ccc(Cl)s2)c(Br)c1.
What is the InChIKey of 1-[3,5-dibromo-4-[(5-chlorothiophen-2-yl)methoxy]phenyl]-N-methylmethanamine?
The InChIKey is JDNNUSNABBYSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Br2ClNOS/c1-17-6-8-4-10(14)13(11(15)5-8)18-7-9-2-3-12(16)19-9/h2-5,17H,6-7H2,1H3.
What are the key properties of 1-[3,5-dibromo-4-[(5-chlorothiophen-2-yl)methoxy]phenyl]-N-methylmethanamine?
1-[3,5-dibromo-4-[(5-chlorothiophen-2-yl)methoxy]phenyl]-N-methylmethanamine has a molecular weight of 425.57 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dibromo-4-[(5-chlorothiophen-2-yl)methoxy]phenyl]-N-methylmethanamine is sourced from PubChem (CID 107741708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).