(5-bromo-2-methoxy-3,6-dimethylphenyl)-(3-chloro-4-methylthiophen-2-yl)methanamine

C15H17BrClNOS — CID 103401379

IUPAC(5-bromo-2-methoxy-3,6-dimethylphenyl)-(3-chloro-4-methylthiophen-2-yl)methanamine
SMILESCOc1c(C)cc(Br)c(C)c1C(N)c1scc(C)c1Cl
InChIInChI=1S/C15H17BrClNOS/c1-7-5-10(16)9(3)11(14(7)19-4)13(18)15-12(17)8(2)6-20-15/h5-6,13H,18H2,1-4H3
InChIKeyPEKYELYOTPJACB-UHFFFAOYSA-N
MW374.73 g/mol
LogP5.15
Rot. Bonds3

About (5-bromo-2-methoxy-3,6-dimethylphenyl)-(3-chloro-4-methylthiophen-2-yl)methanamine

(5-bromo-2-methoxy-3,6-dimethylphenyl)-(3-chloro-4-methylthiophen-2-yl)methanamine (PubChem CID 103401379) has the molecular formula C15H17BrClNOS and a molecular weight of 374.73 g/mol. Its IUPAC name is (5-bromo-2-methoxy-3,6-dimethylphenyl)-(3-chloro-4-methylthiophen-2-yl)methanamine.

Molecular Properties

Compound Name(5-bromo-2-methoxy-3,6-dimethylphenyl)-(3-chloro-4-methylthiophen-2-yl)methanamine
PubChem CID103401379
Molecular FormulaC15H17BrClNOS
Molecular Weight374.73 g/mol
Exact Mass372.99
IUPAC Name(5-bromo-2-methoxy-3,6-dimethylphenyl)-(3-chloro-4-methylthiophen-2-yl)methanamine
SMILESCOc1c(C)cc(Br)c(C)c1C(N)c1scc(C)c1Cl
InChIInChI=1S/C15H17BrClNOS/c1-7-5-10(16)9(3)11(14(7)19-4)13(18)15-12(17)8(2)6-20-15/h5-6,13H,18H2,1-4H3
InChIKeyPEKYELYOTPJACB-UHFFFAOYSA-N
XLogP5.15
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.73
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-bromo-5-chloro-2-methoxyphenyl)-(3-chloro-4-methylthiophen-2-yl)methanamine
CID 103400588
(4-bromo-2,5-dimethylphenyl)-(3-chloro-4-methylthiophen-2-yl)methanamine
CID 103401154
(5-bromo-2-methoxy-3,6-dimethylphenyl)-(3-chloro-4-iodophenyl)methanamine
CID 103220560
1-bromo-4-chloro-3-methoxy-2,5-dimethylbenzene
CID 84803778
3-[(5-bromo-2-methoxy-3,6-dimethylphenyl)-chloromethyl]-2,5-dichlorothiophene
CID 107964976
[(3-bromo-2,4-dimethoxyphenyl)-(3-chloro-4-methylthiophen-2-yl)methyl]hydrazine
CID 103524729
(3-bromo-4-ethoxyphenyl)-(3-chloro-4-methylthiophen-2-yl)methanamine
CID 103401408
5-amino-5-(5-bromo-2-methoxy-3,6-dimethylphenyl)pentanamide
CID 113370041
[(3-chloro-4-methylthiophen-2-yl)-(2-methoxy-4,6-dimethylphenyl)methyl]hydrazine
CID 106682933
1-bromo-3-[bromo-(3-chloro-2-methylphenyl)methyl]-4-methoxy-2,5-dimethylbenzene
CID 107099369
2-[(4-bromo-2,5-dimethylphenyl)-chloromethyl]-3-chloro-4-methylthiophene
CID 103404793
(3-chloro-4-methylthiophen-2-yl)-(2,6-difluoro-4-methoxyphenyl)methanol
CID 103404237

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-methoxy-3,6-dimethylphenyl)-(3-chloro-4-methylthiophen-2-yl)methanamine?
The IUPAC name of (5-bromo-2-methoxy-3,6-dimethylphenyl)-(3-chloro-4-methylthiophen-2-yl)methanamine (CID 103401379) is (5-bromo-2-methoxy-3,6-dimethylphenyl)-(3-chloro-4-methylthiophen-2-yl)methanamine.
What is the SMILES notation for (5-bromo-2-methoxy-3,6-dimethylphenyl)-(3-chloro-4-methylthiophen-2-yl)methanamine?
The canonical SMILES for (5-bromo-2-methoxy-3,6-dimethylphenyl)-(3-chloro-4-methylthiophen-2-yl)methanamine is COc1c(C)cc(Br)c(C)c1C(N)c1scc(C)c1Cl.
What is the InChIKey of (5-bromo-2-methoxy-3,6-dimethylphenyl)-(3-chloro-4-methylthiophen-2-yl)methanamine?
The InChIKey is PEKYELYOTPJACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrClNOS/c1-7-5-10(16)9(3)11(14(7)19-4)13(18)15-12(17)8(2)6-20-15/h5-6,13H,18H2,1-4H3.
What are the key properties of (5-bromo-2-methoxy-3,6-dimethylphenyl)-(3-chloro-4-methylthiophen-2-yl)methanamine?
(5-bromo-2-methoxy-3,6-dimethylphenyl)-(3-chloro-4-methylthiophen-2-yl)methanamine has a molecular weight of 374.73 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-methoxy-3,6-dimethylphenyl)-(3-chloro-4-methylthiophen-2-yl)methanamine is sourced from PubChem (CID 103401379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).