5-[3-(3,4-dichlorophenyl)propylamino]-2-hydroxybenzoic acid

C16H15Cl2NO3 — CID 23650049

IUPAC5-[3-(3,4-dichlorophenyl)propylamino]-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(NCCCc2ccc(Cl)c(Cl)c2)ccc1O
InChIInChI=1S/C16H15Cl2NO3/c17-13-5-3-10(8-14(13)18)2-1-7-19-11-4-6-15(20)12(9-11)16(21)22/h3-6,8-9,19-20H,1-2,7H2,(H,21,22)
InChIKeyITJHWZWPRLEEKE-UHFFFAOYSA-N
MW340.21 g/mol
LogP4.44
Rot. Bonds6

About 5-[3-(3,4-dichlorophenyl)propylamino]-2-hydroxybenzoic acid

5-[3-(3,4-dichlorophenyl)propylamino]-2-hydroxybenzoic acid (PubChem CID 23650049) has the molecular formula C16H15Cl2NO3 and a molecular weight of 340.21 g/mol. Its IUPAC name is 5-[3-(3,4-dichlorophenyl)propylamino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[3-(3,4-dichlorophenyl)propylamino]-2-hydroxybenzoic acid
PubChem CID23650049
Molecular FormulaC16H15Cl2NO3
Molecular Weight340.21 g/mol
Exact Mass339.04
IUPAC Name5-[3-(3,4-dichlorophenyl)propylamino]-2-hydroxybenzoic acid
SMILESO=C(O)c1cc(NCCCc2ccc(Cl)c(Cl)c2)ccc1O
InChIInChI=1S/C16H15Cl2NO3/c17-13-5-3-10(8-14(13)18)2-1-7-19-11-4-6-15(20)12(9-11)16(21)22/h3-6,8-9,19-20H,1-2,7H2,(H,21,22)
InChIKeyITJHWZWPRLEEKE-UHFFFAOYSA-N
XLogP4.44
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.21
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

sodium 5-[2-(3,4-dichlorophenyl)ethylamino]-2-hydroxybenzoate
CID 142689385
5-[2-(4-chlorophenyl)ethylamino]-2-hydroxybenzoic acid;5-[2-(3,4-difluorophenyl)ethylamino]-2-hydroxybenzoic acid
CID 175364280
5-[2-(3-chlorophenyl)ethylamino]-2-hydroxybenzoic acid
CID 142689339
2-chloro-5-[(3-fluoro-4-hydroxyphenyl)methylamino]benzoic acid
CID 107685555
2-aminooxy-5-[3-(4-nitrophenyl)propyl]benzoic acid;2-hydroxy-5-[3-(4-nitrophenyl)propylamino]benzoic acid
CID 159923286
2-[4-[5-(3,4-dichlorophenyl)pentyl]anilino]benzoic acid
CID 22269764
2-chloro-4-[2-(4-hydroxyphenyl)ethylamino]benzoic acid
CID 62945453
5-[(2-chloro-5-hydroxybenzoyl)amino]-2-hydroxybenzoic acid
CID 106500152
2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]benzene-1,3-dicarboxylic acid
CID 141034567
4-(3-chloropropylamino)-2-hydroxybenzoic acid
CID 71775574
2-chloro-5-[(2,3,4-trihydroxyphenyl)methylamino]benzoic acid
CID 107730669
2-hydroxy-5-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl]amino]benzoic acid
CID 70436521

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3,4-dichlorophenyl)propylamino]-2-hydroxybenzoic acid?
The IUPAC name of 5-[3-(3,4-dichlorophenyl)propylamino]-2-hydroxybenzoic acid (CID 23650049) is 5-[3-(3,4-dichlorophenyl)propylamino]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[3-(3,4-dichlorophenyl)propylamino]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[3-(3,4-dichlorophenyl)propylamino]-2-hydroxybenzoic acid is O=C(O)c1cc(NCCCc2ccc(Cl)c(Cl)c2)ccc1O.
What is the InChIKey of 5-[3-(3,4-dichlorophenyl)propylamino]-2-hydroxybenzoic acid?
The InChIKey is ITJHWZWPRLEEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2NO3/c17-13-5-3-10(8-14(13)18)2-1-7-19-11-4-6-15(20)12(9-11)16(21)22/h3-6,8-9,19-20H,1-2,7H2,(H,21,22).
What are the key properties of 5-[3-(3,4-dichlorophenyl)propylamino]-2-hydroxybenzoic acid?
5-[3-(3,4-dichlorophenyl)propylamino]-2-hydroxybenzoic acid has a molecular weight of 340.21 g/mol, XLogP of 4.44, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3,4-dichlorophenyl)propylamino]-2-hydroxybenzoic acid is sourced from PubChem (CID 23650049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).