4-[1-(4-aminophenyl)propyl]benzenesulfinic acid

C15H17NO2S — CID 175079041

IUPAC4-[1-(4-aminophenyl)propyl]benzenesulfinic acid
SMILESCCC(c1ccc(N)cc1)c1ccc(S(=O)O)cc1
InChIInChI=1S/C15H17NO2S/c1-2-15(11-3-7-13(16)8-4-11)12-5-9-14(10-6-12)19(17)18/h3-10,15H,2,16H2,1H3,(H,17,18)
InChIKeyHQJAOTQMARHOLF-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.39
Rot. Bonds4

About 4-[1-(4-aminophenyl)propyl]benzenesulfinic acid

4-[1-(4-aminophenyl)propyl]benzenesulfinic acid (PubChem CID 175079041) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is 4-[1-(4-aminophenyl)propyl]benzenesulfinic acid.

Molecular Properties

Compound Name4-[1-(4-aminophenyl)propyl]benzenesulfinic acid
PubChem CID175079041
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Name4-[1-(4-aminophenyl)propyl]benzenesulfinic acid
SMILESCCC(c1ccc(N)cc1)c1ccc(S(=O)O)cc1
InChIInChI=1S/C15H17NO2S/c1-2-15(11-3-7-13(16)8-4-11)12-5-9-14(10-6-12)19(17)18/h3-10,15H,2,16H2,1H3,(H,17,18)
InChIKeyHQJAOTQMARHOLF-UHFFFAOYSA-N
XLogP3.39
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(1R)-1-phenylpropyl]aniline
CID 164669947
4-[1-[4-[1-[4-[1-(4-aminophenyl)pentyl]phenyl]propyl]phenyl]pentyl]aniline
CID 22919318
4-[1-[4-[1-[4-[1-(4-aminophenyl)propyl]phenyl]decyl]phenyl]propyl]aniline
CID 22919612
4-[(3R,4R)-4-(4-aminophenyl)hexan-3-yl]aniline
CID 6990315
1,1,5,5-tetrakis(4-aminophenyl)pentan-3-one
CID 174920568
1-[4-[1-[4-(1-hydroxypropyl)phenyl]propyl]phenyl]propan-1-ol
CID 174900127
4-methylsulfinylaniline
CID 11435065
oxalic acid;1-phenylpropylbenzene
CID 67824543
N-(4-aminophenyl)sulfinylpropanamide
CID 166696562
4-[1-(dimethylamino)-2,2-difluoroethyl]benzenesulfinic acid
CID 146612133
4-butylsulfanylbenzenesulfinic acid
CID 23466528
4-methylbenzenesulfinic acid;tetrahydrate
CID 155656454

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-aminophenyl)propyl]benzenesulfinic acid?
The IUPAC name of 4-[1-(4-aminophenyl)propyl]benzenesulfinic acid (CID 175079041) is 4-[1-(4-aminophenyl)propyl]benzenesulfinic acid.
What is the SMILES notation for 4-[1-(4-aminophenyl)propyl]benzenesulfinic acid?
The canonical SMILES for 4-[1-(4-aminophenyl)propyl]benzenesulfinic acid is CCC(c1ccc(N)cc1)c1ccc(S(=O)O)cc1.
What is the InChIKey of 4-[1-(4-aminophenyl)propyl]benzenesulfinic acid?
The InChIKey is HQJAOTQMARHOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-2-15(11-3-7-13(16)8-4-11)12-5-9-14(10-6-12)19(17)18/h3-10,15H,2,16H2,1H3,(H,17,18).
What are the key properties of 4-[1-(4-aminophenyl)propyl]benzenesulfinic acid?
4-[1-(4-aminophenyl)propyl]benzenesulfinic acid has a molecular weight of 275.37 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-aminophenyl)propyl]benzenesulfinic acid is sourced from PubChem (CID 175079041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).