2-[4-(3-phenylpropylamino)butylsulfanyl]benzoic acid

C20H25NO2S — CID 71156725

IUPAC2-[4-(3-phenylpropylamino)butylsulfanyl]benzoic acid
SMILESO=C(O)c1ccccc1SCCCCNCCCc1ccccc1
InChIInChI=1S/C20H25NO2S/c22-20(23)18-12-4-5-13-19(18)24-16-7-6-14-21-15-8-11-17-9-2-1-3-10-17/h1-5,9-10,12-13,21H,6-8,11,14-16H2,(H,22,23)
InChIKeyRNHKPNOCBKFTHU-UHFFFAOYSA-N
MW343.49 g/mol
LogP4.48
Rot. Bonds11

About 2-[4-(3-phenylpropylamino)butylsulfanyl]benzoic acid

2-[4-(3-phenylpropylamino)butylsulfanyl]benzoic acid (PubChem CID 71156725) has the molecular formula C20H25NO2S and a molecular weight of 343.49 g/mol. Its IUPAC name is 2-[4-(3-phenylpropylamino)butylsulfanyl]benzoic acid.

Molecular Properties

Compound Name2-[4-(3-phenylpropylamino)butylsulfanyl]benzoic acid
PubChem CID71156725
Molecular FormulaC20H25NO2S
Molecular Weight343.49 g/mol
Exact Mass343.16
IUPAC Name2-[4-(3-phenylpropylamino)butylsulfanyl]benzoic acid
SMILESO=C(O)c1ccccc1SCCCCNCCCc1ccccc1
InChIInChI=1S/C20H25NO2S/c22-20(23)18-12-4-5-13-19(18)24-16-7-6-14-21-15-8-11-17-9-2-1-3-10-17/h1-5,9-10,12-13,21H,6-8,11,14-16H2,(H,22,23)
InChIKeyRNHKPNOCBKFTHU-UHFFFAOYSA-N
XLogP4.48
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.49
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-(1,3-benzothiazol-2-yl)ethylamino]butylsulfanyl]benzoic acid
CID 69385196
2-[3-[(4-chlorophenyl)methylamino]propylsulfanyl]benzoic acid
CID 71156608
2-[4-[5-(1,3-benzoxazol-2-yl)pentylamino]butylsulfanyl]benzoic acid
CID 69381787
2-[4-(methylamino)-4-oxobutyl]sulfanylbenzoic acid
CID 63893057
2-[2-(4-nitrophenyl)ethylsulfanyl]benzoic acid
CID 43519862
2-(2-acetamidoethylsulfanyl)benzoic acid
CID 43241365
5-(2-chlorophenyl)sulfanyl-N-(3-phenylpropyl)pentanamide
CID 10689987
dibutyl-bis[4-(2-carboxyphenyl)sulfanylbutyl]azanium
CID 67782643
N-(3-benzhydrylsulfanylpropyl)-3-phenylpropan-1-amine
CID 86174014
2-[[4-[(2-carboxyphenyl)sulfanylmethyl]phenyl]methylsulfanyl]benzoic acid
CID 4101619
3-(6-phenylhexylamino)propanoic acid
CID 19811158
2-(3-phenylpropylamino)ethanol
CID 19012091

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-phenylpropylamino)butylsulfanyl]benzoic acid?
The IUPAC name of 2-[4-(3-phenylpropylamino)butylsulfanyl]benzoic acid (CID 71156725) is 2-[4-(3-phenylpropylamino)butylsulfanyl]benzoic acid.
What is the SMILES notation for 2-[4-(3-phenylpropylamino)butylsulfanyl]benzoic acid?
The canonical SMILES for 2-[4-(3-phenylpropylamino)butylsulfanyl]benzoic acid is O=C(O)c1ccccc1SCCCCNCCCc1ccccc1.
What is the InChIKey of 2-[4-(3-phenylpropylamino)butylsulfanyl]benzoic acid?
The InChIKey is RNHKPNOCBKFTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2S/c22-20(23)18-12-4-5-13-19(18)24-16-7-6-14-21-15-8-11-17-9-2-1-3-10-17/h1-5,9-10,12-13,21H,6-8,11,14-16H2,(H,22,23).
What are the key properties of 2-[4-(3-phenylpropylamino)butylsulfanyl]benzoic acid?
2-[4-(3-phenylpropylamino)butylsulfanyl]benzoic acid has a molecular weight of 343.49 g/mol, XLogP of 4.48, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-phenylpropylamino)butylsulfanyl]benzoic acid is sourced from PubChem (CID 71156725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).