1-N-(2-methoxyethyl)-3-methylsulfonyl-1-N-propan-2-ylbenzene-1,2-diamine

C13H22N2O3S — CID 82948630

IUPAC1-N-(2-methoxyethyl)-3-methylsulfonyl-1-N-propan-2-ylbenzene-1,2-diamine
SMILESCOCCN(c1cccc(S(C)(=O)=O)c1N)C(C)C
InChIInChI=1S/C13H22N2O3S/c1-10(2)15(8-9-18-3)11-6-5-7-12(13(11)14)19(4,16)17/h5-7,10H,8-9,14H2,1-4H3
InChIKeyQDWOUPCNRQUAMT-UHFFFAOYSA-N
MW286.40 g/mol
LogP1.53
Rot. Bonds6

About 1-N-(2-methoxyethyl)-3-methylsulfonyl-1-N-propan-2-ylbenzene-1,2-diamine

1-N-(2-methoxyethyl)-3-methylsulfonyl-1-N-propan-2-ylbenzene-1,2-diamine (PubChem CID 82948630) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is 1-N-(2-methoxyethyl)-3-methylsulfonyl-1-N-propan-2-ylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(2-methoxyethyl)-3-methylsulfonyl-1-N-propan-2-ylbenzene-1,2-diamine
PubChem CID82948630
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Name1-N-(2-methoxyethyl)-3-methylsulfonyl-1-N-propan-2-ylbenzene-1,2-diamine
SMILESCOCCN(c1cccc(S(C)(=O)=O)c1N)C(C)C
InChIInChI=1S/C13H22N2O3S/c1-10(2)15(8-9-18-3)11-6-5-7-12(13(11)14)19(4,16)17/h5-7,10H,8-9,14H2,1-4H3
InChIKeyQDWOUPCNRQUAMT-UHFFFAOYSA-N
XLogP1.53
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-N-ethyl-3-methylsulfonyl-1-N-propan-2-ylbenzene-1,2-diamine
CID 82003552
3-methylsulfonyl-1-N-pentyl-1-N-propan-2-ylbenzene-1,2-diamine
CID 82003256
3-[2-amino-N-(2-methoxyethyl)-3-methylsulfonylanilino]propanenitrile
CID 82003469
1-N,1-N-diethyl-3-methylsulfonylbenzene-1,2-diamine
CID 82002554
2-amino-3-[2-cyanoethyl(propan-2-yl)amino]benzenesulfonamide
CID 112674800
N-(2-bromoethyl)-2-methylsulfonyl-N-propan-2-ylaniline
CID 80671892
2-(2-amino-N-ethyl-3-methylsulfonylanilino)ethanol
CID 82002299
2-[(1R)-1-aminopropyl]-N-(2-methoxyethyl)-N-propan-2-ylaniline
CID 103959097
1-N-(2-methoxyethyl)-3-methyl-1-N-pentan-3-ylbenzene-1,2-diamine
CID 114041232
3-(2-amino-N-methyl-3-methylsulfonylanilino)-2-methylpropanenitrile
CID 82002403
3-chloro-N-(2-methoxyethyl)-2-nitro-N-propan-2-ylaniline
CID 113459326
1-N-[2-(dimethylamino)ethyl]-3-methylsulfonyl-1-N-propylbenzene-1,2-diamine
CID 82002961

Frequently Asked Questions

What is the IUPAC name of 1-N-(2-methoxyethyl)-3-methylsulfonyl-1-N-propan-2-ylbenzene-1,2-diamine?
The IUPAC name of 1-N-(2-methoxyethyl)-3-methylsulfonyl-1-N-propan-2-ylbenzene-1,2-diamine (CID 82948630) is 1-N-(2-methoxyethyl)-3-methylsulfonyl-1-N-propan-2-ylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-(2-methoxyethyl)-3-methylsulfonyl-1-N-propan-2-ylbenzene-1,2-diamine?
The canonical SMILES for 1-N-(2-methoxyethyl)-3-methylsulfonyl-1-N-propan-2-ylbenzene-1,2-diamine is COCCN(c1cccc(S(C)(=O)=O)c1N)C(C)C.
What is the InChIKey of 1-N-(2-methoxyethyl)-3-methylsulfonyl-1-N-propan-2-ylbenzene-1,2-diamine?
The InChIKey is QDWOUPCNRQUAMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-10(2)15(8-9-18-3)11-6-5-7-12(13(11)14)19(4,16)17/h5-7,10H,8-9,14H2,1-4H3.
What are the key properties of 1-N-(2-methoxyethyl)-3-methylsulfonyl-1-N-propan-2-ylbenzene-1,2-diamine?
1-N-(2-methoxyethyl)-3-methylsulfonyl-1-N-propan-2-ylbenzene-1,2-diamine has a molecular weight of 286.40 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-methoxyethyl)-3-methylsulfonyl-1-N-propan-2-ylbenzene-1,2-diamine is sourced from PubChem (CID 82948630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).