N-[(2-chloro-6-methoxyphenyl)methyl]-1-(4,5-dibromothiophen-2-yl)methanamine

C13H12Br2ClNOS — CID 103292056

IUPACN-[(2-chloro-6-methoxyphenyl)methyl]-1-(4,5-dibromothiophen-2-yl)methanamine
SMILESCOc1cccc(Cl)c1CNCc1cc(Br)c(Br)s1
InChIInChI=1S/C13H12Br2ClNOS/c1-18-12-4-2-3-11(16)9(12)7-17-6-8-5-10(14)13(15)19-8/h2-5,17H,6-7H2,1H3
InChIKeyGHTMLKJRQVDWAG-UHFFFAOYSA-N
MW425.57 g/mol
LogP5.22
Rot. Bonds5

About N-[(2-chloro-6-methoxyphenyl)methyl]-1-(4,5-dibromothiophen-2-yl)methanamine

N-[(2-chloro-6-methoxyphenyl)methyl]-1-(4,5-dibromothiophen-2-yl)methanamine (PubChem CID 103292056) has the molecular formula C13H12Br2ClNOS and a molecular weight of 425.57 g/mol. Its IUPAC name is N-[(2-chloro-6-methoxyphenyl)methyl]-1-(4,5-dibromothiophen-2-yl)methanamine.

Molecular Properties

Compound NameN-[(2-chloro-6-methoxyphenyl)methyl]-1-(4,5-dibromothiophen-2-yl)methanamine
PubChem CID103292056
Molecular FormulaC13H12Br2ClNOS
Molecular Weight425.57 g/mol
Exact Mass422.87
IUPAC NameN-[(2-chloro-6-methoxyphenyl)methyl]-1-(4,5-dibromothiophen-2-yl)methanamine
SMILESCOc1cccc(Cl)c1CNCc1cc(Br)c(Br)s1
InChIInChI=1S/C13H12Br2ClNOS/c1-18-12-4-2-3-11(16)9(12)7-17-6-8-5-10(14)13(15)19-8/h2-5,17H,6-7H2,1H3
InChIKeyGHTMLKJRQVDWAG-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-bromothiophen-2-yl)-N-[(2-chloro-6-methoxyphenyl)methyl]methanamine
CID 115634848
N-[(2-chloro-6-methoxyphenyl)methyl]-1-(5-methylthiophen-2-yl)methanamine
CID 115634843
N-[(4-bromo-1,3-dimethylpyrazol-5-yl)methyl]-1-(2-chloro-6-methoxyphenyl)methanamine
CID 103292258
2,4-dichloro-6-[[(2-chloro-6-methoxyphenyl)methylamino]methyl]phenol
CID 103292059
5-bromo-4-chloro-N-[(2-chloro-6-methoxyphenyl)methyl]thiophene-2-sulfonamide
CID 103293302
1-(5-chlorothiophen-2-yl)-N-[(4,5-dibromothiophen-2-yl)methyl]methanamine
CID 102835913
1-(2-chloro-6-methoxyphenyl)-N-(1,3-thiazol-2-ylmethyl)methanamine
CID 115634865
N-[(2-chloro-6-methoxyphenyl)methyl]-1-(1-ethylpyrrol-2-yl)methanamine
CID 103292079
1-(4-chlorophenyl)-N-[(4,5-dibromothiophen-2-yl)methyl]methanamine
CID 102831355
2-bromo-3-chloro-N-[(2-chloro-6-methoxyphenyl)methyl]aniline
CID 103478606
1-[(2-chloro-6-methoxyphenyl)methylamino]propan-2-ol
CID 115634692
3-bromo-N-[(2-chloro-6-methoxyphenyl)methyl]-2-methylaniline
CID 107630358

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-methoxyphenyl)methyl]-1-(4,5-dibromothiophen-2-yl)methanamine?
The IUPAC name of N-[(2-chloro-6-methoxyphenyl)methyl]-1-(4,5-dibromothiophen-2-yl)methanamine (CID 103292056) is N-[(2-chloro-6-methoxyphenyl)methyl]-1-(4,5-dibromothiophen-2-yl)methanamine.
What is the SMILES notation for N-[(2-chloro-6-methoxyphenyl)methyl]-1-(4,5-dibromothiophen-2-yl)methanamine?
The canonical SMILES for N-[(2-chloro-6-methoxyphenyl)methyl]-1-(4,5-dibromothiophen-2-yl)methanamine is COc1cccc(Cl)c1CNCc1cc(Br)c(Br)s1.
What is the InChIKey of N-[(2-chloro-6-methoxyphenyl)methyl]-1-(4,5-dibromothiophen-2-yl)methanamine?
The InChIKey is GHTMLKJRQVDWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Br2ClNOS/c1-18-12-4-2-3-11(16)9(12)7-17-6-8-5-10(14)13(15)19-8/h2-5,17H,6-7H2,1H3.
What are the key properties of N-[(2-chloro-6-methoxyphenyl)methyl]-1-(4,5-dibromothiophen-2-yl)methanamine?
N-[(2-chloro-6-methoxyphenyl)methyl]-1-(4,5-dibromothiophen-2-yl)methanamine 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 N-[(2-chloro-6-methoxyphenyl)methyl]-1-(4,5-dibromothiophen-2-yl)methanamine is sourced from PubChem (CID 103292056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).