1-(2,3-dimethoxyphenyl)-N-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine

C14H24N2O4S — CID 79841861

IUPAC1-(2,3-dimethoxyphenyl)-N-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine
SMILESCOc1cccc(C(CN)N(C)CCS(C)(=O)=O)c1OC
InChIInChI=1S/C14H24N2O4S/c1-16(8-9-21(4,17)18)12(10-15)11-6-5-7-13(19-2)14(11)20-3/h5-7,12H,8-10,15H2,1-4H3
InChIKeyNBGWKFJQIMUVRJ-UHFFFAOYSA-N
MW316.42 g/mol
LogP0.68
Rot. Bonds8

About 1-(2,3-dimethoxyphenyl)-N-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine

1-(2,3-dimethoxyphenyl)-N-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine (PubChem CID 79841861) has the molecular formula C14H24N2O4S and a molecular weight of 316.42 g/mol. Its IUPAC name is 1-(2,3-dimethoxyphenyl)-N-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(2,3-dimethoxyphenyl)-N-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine
PubChem CID79841861
Molecular FormulaC14H24N2O4S
Molecular Weight316.42 g/mol
Exact Mass316.15
IUPAC Name1-(2,3-dimethoxyphenyl)-N-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine
SMILESCOc1cccc(C(CN)N(C)CCS(C)(=O)=O)c1OC
InChIInChI=1S/C14H24N2O4S/c1-16(8-9-21(4,17)18)12(10-15)11-6-5-7-13(19-2)14(11)20-3/h5-7,12H,8-10,15H2,1-4H3
InChIKeyNBGWKFJQIMUVRJ-UHFFFAOYSA-N
XLogP0.68
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,5-dimethoxyphenyl)-N-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine
CID 79842302
1-(2,3-dimethoxyphenyl)-N-methyl-N-[(2-methylcyclopropyl)methyl]ethane-1,2-diamine
CID 63879579
1-(2,3-dimethoxyphenyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)ethane-1,2-diamine
CID 115985647
1-(2,3-dimethoxyphenyl)-N-ethyl-N-(2-methylpropyl)ethane-1,2-diamine
CID 43273499
(1S)-1-(2,3-dimethoxyphenyl)ethane-1,2-diamine
CID 55278892
2-(2,3-dimethoxyphenyl)propan-1-amine;hydrochloride
CID 3029784
1-(2-methoxyphenyl)-N-methyl-N-(2-pyridin-2-ylethyl)ethane-1,2-diamine
CID 43187219
1-(2-chloro-3,4-dimethoxyphenyl)-N-ethyl-N-methylethane-1,2-diamine
CID 63631489
N-methyl-N-(2-methylsulfonylethyl)-1-pyridin-3-ylethane-1,2-diamine
CID 79844182
1-[4-(difluoromethoxy)phenyl]-N-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine
CID 79842754
1-(2-methoxyphenyl)-N-methyl-N-[(3-methylphenyl)methyl]ethane-1,2-diamine
CID 61413987
3-amino-2-(2,3-dimethoxyphenyl)propan-1-ol
CID 12814074

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethoxyphenyl)-N-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine?
The IUPAC name of 1-(2,3-dimethoxyphenyl)-N-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine (CID 79841861) is 1-(2,3-dimethoxyphenyl)-N-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(2,3-dimethoxyphenyl)-N-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine?
The canonical SMILES for 1-(2,3-dimethoxyphenyl)-N-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine is COc1cccc(C(CN)N(C)CCS(C)(=O)=O)c1OC.
What is the InChIKey of 1-(2,3-dimethoxyphenyl)-N-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine?
The InChIKey is NBGWKFJQIMUVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O4S/c1-16(8-9-21(4,17)18)12(10-15)11-6-5-7-13(19-2)14(11)20-3/h5-7,12H,8-10,15H2,1-4H3.
What are the key properties of 1-(2,3-dimethoxyphenyl)-N-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine?
1-(2,3-dimethoxyphenyl)-N-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine has a molecular weight of 316.42 g/mol, XLogP of 0.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethoxyphenyl)-N-methyl-N-(2-methylsulfonylethyl)ethane-1,2-diamine is sourced from PubChem (CID 79841861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).