3-(1-amino-2-methylsulfonylbutyl)aniline

C11H18N2O2S — CID 102551020

IUPAC3-(1-amino-2-methylsulfonylbutyl)aniline
SMILESCCC(C(N)c1cccc(N)c1)S(C)(=O)=O
InChIInChI=1S/C11H18N2O2S/c1-3-10(16(2,14)15)11(13)8-5-4-6-9(12)7-8/h4-7,10-11H,3,12-13H2,1-2H3
InChIKeyKGHKWRCDTXOYRN-UHFFFAOYSA-N
MW242.34 g/mol
LogP1.09
Rot. Bonds4

About 3-(1-amino-2-methylsulfonylbutyl)aniline

3-(1-amino-2-methylsulfonylbutyl)aniline (PubChem CID 102551020) has the molecular formula C11H18N2O2S and a molecular weight of 242.34 g/mol. Its IUPAC name is 3-(1-amino-2-methylsulfonylbutyl)aniline.

Molecular Properties

Compound Name3-(1-amino-2-methylsulfonylbutyl)aniline
PubChem CID102551020
Molecular FormulaC11H18N2O2S
Molecular Weight242.34 g/mol
Exact Mass242.11
IUPAC Name3-(1-amino-2-methylsulfonylbutyl)aniline
SMILESCCC(C(N)c1cccc(N)c1)S(C)(=O)=O
InChIInChI=1S/C11H18N2O2S/c1-3-10(16(2,14)15)11(13)8-5-4-6-9(12)7-8/h4-7,10-11H,3,12-13H2,1-2H3
InChIKeyKGHKWRCDTXOYRN-UHFFFAOYSA-N
XLogP1.09
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-3-(3-aminophenyl)-2-ethylsulfonylpropan-1-ol
CID 102551073
3-[1-[methyl(2-methylbutyl)amino]ethyl]aniline
CID 61262568
(1S,2R)-2-amino-1-(3-aminophenyl)butan-1-ol
CID 131093419
1-(3-aminophenyl)-2-bromo-2-iodo-2-methylsulfonylethanol
CID 102550424
1-(3-methylsulfonylphenyl)propan-1-amine
CID 66935160
2-methyl-1-(3-methylsulfonylphenyl)butan-1-amine
CID 105017402
3-[1-[ethyl(2-methylbutyl)amino]ethyl]aniline
CID 79476910
3-[(1S)-1-amino-2-methoxyethyl]aniline
CID 55291978
3-(4-methylpentan-2-yl)aniline
CID 15215881
1-[3-(1-aminopropyl)phenyl]propan-1-amine
CID 20543882
(1R,2S)-1-amino-1-(3-fluorophenyl)butan-2-ol
CID 131021466
N-[1-(3-aminophenyl)ethyl]-N,3-dimethylbutane-1-sulfonamide
CID 63857119

Frequently Asked Questions

What is the IUPAC name of 3-(1-amino-2-methylsulfonylbutyl)aniline?
The IUPAC name of 3-(1-amino-2-methylsulfonylbutyl)aniline (CID 102551020) is 3-(1-amino-2-methylsulfonylbutyl)aniline.
What is the SMILES notation for 3-(1-amino-2-methylsulfonylbutyl)aniline?
The canonical SMILES for 3-(1-amino-2-methylsulfonylbutyl)aniline is CCC(C(N)c1cccc(N)c1)S(C)(=O)=O.
What is the InChIKey of 3-(1-amino-2-methylsulfonylbutyl)aniline?
The InChIKey is KGHKWRCDTXOYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2S/c1-3-10(16(2,14)15)11(13)8-5-4-6-9(12)7-8/h4-7,10-11H,3,12-13H2,1-2H3.
What are the key properties of 3-(1-amino-2-methylsulfonylbutyl)aniline?
3-(1-amino-2-methylsulfonylbutyl)aniline has a molecular weight of 242.34 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-amino-2-methylsulfonylbutyl)aniline is sourced from PubChem (CID 102551020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).