1-(4-bromo-5-methylthiophen-2-yl)-N-[(2-methoxyphenyl)methyl]-N-methylethane-1,2-diamine

C16H21BrN2OS — CID 102838629

IUPAC1-(4-bromo-5-methylthiophen-2-yl)-N-[(2-methoxyphenyl)methyl]-N-methylethane-1,2-diamine
SMILESCOc1ccccc1CN(C)C(CN)c1cc(Br)c(C)s1
InChIInChI=1S/C16H21BrN2OS/c1-11-13(17)8-16(21-11)14(9-18)19(2)10-12-6-4-5-7-15(12)20-3/h4-8,14H,9-10,18H2,1-3H3
InChIKeyMGRBAVKBPZJLJR-UHFFFAOYSA-N
MW369.33 g/mol
LogP3.96
Rot. Bonds6

About 1-(4-bromo-5-methylthiophen-2-yl)-N-[(2-methoxyphenyl)methyl]-N-methylethane-1,2-diamine

1-(4-bromo-5-methylthiophen-2-yl)-N-[(2-methoxyphenyl)methyl]-N-methylethane-1,2-diamine (PubChem CID 102838629) has the molecular formula C16H21BrN2OS and a molecular weight of 369.33 g/mol. Its IUPAC name is 1-(4-bromo-5-methylthiophen-2-yl)-N-[(2-methoxyphenyl)methyl]-N-methylethane-1,2-diamine.

Molecular Properties

Compound Name1-(4-bromo-5-methylthiophen-2-yl)-N-[(2-methoxyphenyl)methyl]-N-methylethane-1,2-diamine
PubChem CID102838629
Molecular FormulaC16H21BrN2OS
Molecular Weight369.33 g/mol
Exact Mass368.06
IUPAC Name1-(4-bromo-5-methylthiophen-2-yl)-N-[(2-methoxyphenyl)methyl]-N-methylethane-1,2-diamine
SMILESCOc1ccccc1CN(C)C(CN)c1cc(Br)c(C)s1
InChIInChI=1S/C16H21BrN2OS/c1-11-13(17)8-16(21-11)14(9-18)19(2)10-12-6-4-5-7-15(12)20-3/h4-8,14H,9-10,18H2,1-3H3
InChIKeyMGRBAVKBPZJLJR-UHFFFAOYSA-N
XLogP3.96
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-5-methylthiophen-2-yl)-N-[(2-bromophenyl)methyl]-N-methylethane-1,2-diamine
CID 102838611
N-[(2-methoxyphenyl)methyl]-N-methyl-1-thiophen-2-ylethane-1,2-diamine
CID 54983654
1-(4-chlorothiophen-2-yl)-N-[(2-methoxyphenyl)methyl]-N-methylethane-1,2-diamine
CID 79427944
1-(4-bromo-5-methylthiophen-2-yl)-N-[(3-bromophenyl)methyl]-N-methylethane-1,2-diamine
CID 102838606
1-(4-bromo-5-methylthiophen-2-yl)-N-methyl-N-[(3-methylphenyl)methyl]ethane-1,2-diamine
CID 102838561
1-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-N-methylethane-1,2-diamine
CID 61420134
1-(4-bromo-5-methylthiophen-2-yl)-N-(3-methoxyphenyl)-N-methylethane-1,2-diamine
CID 102838954
N-benzyl-1-(4,5-dibromothiophen-2-yl)-N-methylethane-1,2-diamine
CID 102838179
1-(1,3-dimethylpyrazol-4-yl)-N-[(2-methoxyphenyl)methyl]-N-methylethane-1,2-diamine
CID 83090660
2-N-[(2-methoxyphenyl)methyl]-2-N-methyl-3-phenylpropane-1,2-diamine
CID 61420280
2-N-[(2-methoxyphenyl)methyl]-2-N,3-dimethylpentane-1,2-diamine
CID 61420132
1-(4-bromo-5-chlorothiophen-2-yl)-N-methyl-N-[(2-methylfuran-3-yl)methyl]ethane-1,2-diamine
CID 102838655

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-5-methylthiophen-2-yl)-N-[(2-methoxyphenyl)methyl]-N-methylethane-1,2-diamine?
The IUPAC name of 1-(4-bromo-5-methylthiophen-2-yl)-N-[(2-methoxyphenyl)methyl]-N-methylethane-1,2-diamine (CID 102838629) is 1-(4-bromo-5-methylthiophen-2-yl)-N-[(2-methoxyphenyl)methyl]-N-methylethane-1,2-diamine.
What is the SMILES notation for 1-(4-bromo-5-methylthiophen-2-yl)-N-[(2-methoxyphenyl)methyl]-N-methylethane-1,2-diamine?
The canonical SMILES for 1-(4-bromo-5-methylthiophen-2-yl)-N-[(2-methoxyphenyl)methyl]-N-methylethane-1,2-diamine is COc1ccccc1CN(C)C(CN)c1cc(Br)c(C)s1.
What is the InChIKey of 1-(4-bromo-5-methylthiophen-2-yl)-N-[(2-methoxyphenyl)methyl]-N-methylethane-1,2-diamine?
The InChIKey is MGRBAVKBPZJLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2OS/c1-11-13(17)8-16(21-11)14(9-18)19(2)10-12-6-4-5-7-15(12)20-3/h4-8,14H,9-10,18H2,1-3H3.
What are the key properties of 1-(4-bromo-5-methylthiophen-2-yl)-N-[(2-methoxyphenyl)methyl]-N-methylethane-1,2-diamine?
1-(4-bromo-5-methylthiophen-2-yl)-N-[(2-methoxyphenyl)methyl]-N-methylethane-1,2-diamine has a molecular weight of 369.33 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-5-methylthiophen-2-yl)-N-[(2-methoxyphenyl)methyl]-N-methylethane-1,2-diamine is sourced from PubChem (CID 102838629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).