1-(5-bromo-2-methoxyphenyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine

C14H23BrN2OS — CID 112658610

IUPAC1-(5-bromo-2-methoxyphenyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine
SMILESCOc1ccc(Br)cc1C(CN)N(C)C(C)CSC
InChIInChI=1S/C14H23BrN2OS/c1-10(9-19-4)17(2)13(8-16)12-7-11(15)5-6-14(12)18-3/h5-7,10,13H,8-9,16H2,1-4H3
InChIKeyGOOXASWXQJTJCZ-UHFFFAOYSA-N
MW347.32 g/mol
LogP3.14
Rot. Bonds7

About 1-(5-bromo-2-methoxyphenyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine

1-(5-bromo-2-methoxyphenyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine (PubChem CID 112658610) has the molecular formula C14H23BrN2OS and a molecular weight of 347.32 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxyphenyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(5-bromo-2-methoxyphenyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine
PubChem CID112658610
Molecular FormulaC14H23BrN2OS
Molecular Weight347.32 g/mol
Exact Mass346.07
IUPAC Name1-(5-bromo-2-methoxyphenyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine
SMILESCOc1ccc(Br)cc1C(CN)N(C)C(C)CSC
InChIInChI=1S/C14H23BrN2OS/c1-10(9-19-4)17(2)13(8-16)12-7-11(15)5-6-14(12)18-3/h5-7,10,13H,8-9,16H2,1-4H3
InChIKeyGOOXASWXQJTJCZ-UHFFFAOYSA-N
XLogP3.14
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.32
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-bromo-2-methoxyphenyl)-N-methyl-N-pentan-2-ylethane-1,2-diamine
CID 43571921
1-(5-bromo-2-methoxyphenyl)-N-(1-cyclopropylethyl)-N-methylethane-1,2-diamine
CID 43568967
1-(5-bromo-2-methoxyphenyl)-N-ethyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 43273515
1-(5-bromo-2-methoxyphenyl)-N-butyl-N-methylethane-1,2-diamine
CID 43141158
1-(5-bromo-2-methoxyphenyl)-N-methyl-N-(2-propan-2-yloxyethyl)ethane-1,2-diamine
CID 81059414
1-(3-chloro-4-methoxyphenyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine
CID 112658716
1-(5-bromo-2-methoxyphenyl)-N-methyl-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 43527436
1-(5-bromo-2-methoxyphenyl)-N,N-dimethyl-2-propan-2-ylpropane-1,3-diamine
CID 116913502
1-(2,5-dimethoxyphenyl)-N-methyl-N-pentan-2-ylethane-1,2-diamine
CID 43571892
1-(5-fluoro-2-methylphenyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine
CID 114075583
(5-bromo-2-methoxyphenyl)-(dimethylamino)methanethiol
CID 116909388
1-(2,3-dimethoxyphenyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine
CID 115985647

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxyphenyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine?
The IUPAC name of 1-(5-bromo-2-methoxyphenyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine (CID 112658610) is 1-(5-bromo-2-methoxyphenyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine.
What is the SMILES notation for 1-(5-bromo-2-methoxyphenyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine?
The canonical SMILES for 1-(5-bromo-2-methoxyphenyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine is COc1ccc(Br)cc1C(CN)N(C)C(C)CSC.
What is the InChIKey of 1-(5-bromo-2-methoxyphenyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine?
The InChIKey is GOOXASWXQJTJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2OS/c1-10(9-19-4)17(2)13(8-16)12-7-11(15)5-6-14(12)18-3/h5-7,10,13H,8-9,16H2,1-4H3.
What are the key properties of 1-(5-bromo-2-methoxyphenyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine?
1-(5-bromo-2-methoxyphenyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine has a molecular weight of 347.32 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methoxyphenyl)-N-methyl-N-(1-methylsulfanylpropan-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 112658610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).