1-(3-aminophenyl)-N-(1-methoxypropan-2-yl)-N-methylmethanesulfonamide

C12H20N2O3S — CID 61116214

IUPAC1-(3-aminophenyl)-N-(1-methoxypropan-2-yl)-N-methylmethanesulfonamide
SMILESCOCC(C)N(C)S(=O)(=O)Cc1cccc(N)c1
InChIInChI=1S/C12H20N2O3S/c1-10(8-17-3)14(2)18(15,16)9-11-5-4-6-12(13)7-11/h4-7,10H,8-9,13H2,1-3H3
InChIKeyPNFHSXVDKKZIGV-UHFFFAOYSA-N
MW272.37 g/mol
LogP1.07
Rot. Bonds6

About 1-(3-aminophenyl)-N-(1-methoxypropan-2-yl)-N-methylmethanesulfonamide

1-(3-aminophenyl)-N-(1-methoxypropan-2-yl)-N-methylmethanesulfonamide (PubChem CID 61116214) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is 1-(3-aminophenyl)-N-(1-methoxypropan-2-yl)-N-methylmethanesulfonamide.

Molecular Properties

Compound Name1-(3-aminophenyl)-N-(1-methoxypropan-2-yl)-N-methylmethanesulfonamide
PubChem CID61116214
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name1-(3-aminophenyl)-N-(1-methoxypropan-2-yl)-N-methylmethanesulfonamide
SMILESCOCC(C)N(C)S(=O)(=O)Cc1cccc(N)c1
InChIInChI=1S/C12H20N2O3S/c1-10(8-17-3)14(2)18(15,16)9-11-5-4-6-12(13)7-11/h4-7,10H,8-9,13H2,1-3H3
InChIKeyPNFHSXVDKKZIGV-UHFFFAOYSA-N
XLogP1.07
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-aminophenyl)-N-butan-2-yl-N-ethylmethanesulfonamide
CID 43274176
1-(3-aminophenyl)-N-(1-methoxypropan-2-yl)methanesulfonamide
CID 43256349
1-(3-aminophenyl)-N-benzyl-N-methylmethanesulfonamide
CID 43256235
N-(1-aminopropan-2-yl)-N-methyl-1-(3-methylphenyl)methanesulfonamide;hydrochloride
CID 119982474
1-(3-aminophenyl)-N-[2-(dimethylamino)propyl]methanesulfonamide
CID 61126237
1-(4-aminophenyl)-N-ethyl-N-(1-methoxypropan-2-yl)methanesulfonamide
CID 55139513
1-(3-aminophenyl)-N-cyclopentyl-N-methylmethanesulfonamide
CID 43266860
4-amino-2-methoxy-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 55135939
1-(3-aminophenyl)-N-cyclohexyl-N-methylmethanesulfonamide
CID 43255876
1-(3-aminophenyl)-N-(3-hydroxypropyl)-N-propan-2-ylmethanesulfonamide
CID 61125836
3-(3-aminophenyl)-N-ethyl-N-(1-methoxypropan-2-yl)propanamide
CID 55009959
2-amino-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 61116591

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-N-(1-methoxypropan-2-yl)-N-methylmethanesulfonamide?
The IUPAC name of 1-(3-aminophenyl)-N-(1-methoxypropan-2-yl)-N-methylmethanesulfonamide (CID 61116214) is 1-(3-aminophenyl)-N-(1-methoxypropan-2-yl)-N-methylmethanesulfonamide.
What is the SMILES notation for 1-(3-aminophenyl)-N-(1-methoxypropan-2-yl)-N-methylmethanesulfonamide?
The canonical SMILES for 1-(3-aminophenyl)-N-(1-methoxypropan-2-yl)-N-methylmethanesulfonamide is COCC(C)N(C)S(=O)(=O)Cc1cccc(N)c1.
What is the InChIKey of 1-(3-aminophenyl)-N-(1-methoxypropan-2-yl)-N-methylmethanesulfonamide?
The InChIKey is PNFHSXVDKKZIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3S/c1-10(8-17-3)14(2)18(15,16)9-11-5-4-6-12(13)7-11/h4-7,10H,8-9,13H2,1-3H3.
What are the key properties of 1-(3-aminophenyl)-N-(1-methoxypropan-2-yl)-N-methylmethanesulfonamide?
1-(3-aminophenyl)-N-(1-methoxypropan-2-yl)-N-methylmethanesulfonamide has a molecular weight of 272.37 g/mol, XLogP of 1.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-N-(1-methoxypropan-2-yl)-N-methylmethanesulfonamide is sourced from PubChem (CID 61116214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).