1-N-[2-(dimethylamino)ethyl]-3-methylsulfonyl-1-N-propylbenzene-1,2-diamine

C14H25N3O2S — CID 82002961

IUPAC1-N-[2-(dimethylamino)ethyl]-3-methylsulfonyl-1-N-propylbenzene-1,2-diamine
SMILESCCCN(CCN(C)C)c1cccc(S(C)(=O)=O)c1N
InChIInChI=1S/C14H25N3O2S/c1-5-9-17(11-10-16(2)3)12-7-6-8-13(14(12)15)20(4,18)19/h6-8H,5,9-11,15H2,1-4H3
InChIKeyUJPRXVXEKMGKMD-UHFFFAOYSA-N
MW299.44 g/mol
LogP1.45
Rot. Bonds7

About 1-N-[2-(dimethylamino)ethyl]-3-methylsulfonyl-1-N-propylbenzene-1,2-diamine

1-N-[2-(dimethylamino)ethyl]-3-methylsulfonyl-1-N-propylbenzene-1,2-diamine (PubChem CID 82002961) has the molecular formula C14H25N3O2S and a molecular weight of 299.44 g/mol. Its IUPAC name is 1-N-[2-(dimethylamino)ethyl]-3-methylsulfonyl-1-N-propylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[2-(dimethylamino)ethyl]-3-methylsulfonyl-1-N-propylbenzene-1,2-diamine
PubChem CID82002961
Molecular FormulaC14H25N3O2S
Molecular Weight299.44 g/mol
Exact Mass299.17
IUPAC Name1-N-[2-(dimethylamino)ethyl]-3-methylsulfonyl-1-N-propylbenzene-1,2-diamine
SMILESCCCN(CCN(C)C)c1cccc(S(C)(=O)=O)c1N
InChIInChI=1S/C14H25N3O2S/c1-5-9-17(11-10-16(2)3)12-7-6-8-13(14(12)15)20(4,18)19/h6-8H,5,9-11,15H2,1-4H3
InChIKeyUJPRXVXEKMGKMD-UHFFFAOYSA-N
XLogP1.45
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(dimethylamino)ethyl]-3-methylsulfonyl-1-N-propylbenzene-1,2-diamine?
The IUPAC name of 1-N-[2-(dimethylamino)ethyl]-3-methylsulfonyl-1-N-propylbenzene-1,2-diamine (CID 82002961) is 1-N-[2-(dimethylamino)ethyl]-3-methylsulfonyl-1-N-propylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-[2-(dimethylamino)ethyl]-3-methylsulfonyl-1-N-propylbenzene-1,2-diamine?
The canonical SMILES for 1-N-[2-(dimethylamino)ethyl]-3-methylsulfonyl-1-N-propylbenzene-1,2-diamine is CCCN(CCN(C)C)c1cccc(S(C)(=O)=O)c1N.
What is the InChIKey of 1-N-[2-(dimethylamino)ethyl]-3-methylsulfonyl-1-N-propylbenzene-1,2-diamine?
The InChIKey is UJPRXVXEKMGKMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2S/c1-5-9-17(11-10-16(2)3)12-7-6-8-13(14(12)15)20(4,18)19/h6-8H,5,9-11,15H2,1-4H3.
What are the key properties of 1-N-[2-(dimethylamino)ethyl]-3-methylsulfonyl-1-N-propylbenzene-1,2-diamine?
1-N-[2-(dimethylamino)ethyl]-3-methylsulfonyl-1-N-propylbenzene-1,2-diamine has a molecular weight of 299.44 g/mol, XLogP of 1.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(dimethylamino)ethyl]-3-methylsulfonyl-1-N-propylbenzene-1,2-diamine is sourced from PubChem (CID 82002961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).