5-(3-aminopropoxy)-2-chlorobenzoic acid

C10H12ClNO3 — CID 106500800

IUPAC5-(3-aminopropoxy)-2-chlorobenzoic acid
SMILESNCCCOc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C10H12ClNO3/c11-9-3-2-7(15-5-1-4-12)6-8(9)10(13)14/h2-3,6H,1,4-5,12H2,(H,13,14)
InChIKeyCRHNKHAOUIUHEC-UHFFFAOYSA-N
MW229.66 g/mol
LogP1.77
Rot. Bonds5

About 5-(3-aminopropoxy)-2-chlorobenzoic acid

5-(3-aminopropoxy)-2-chlorobenzoic acid (PubChem CID 106500800) has the molecular formula C10H12ClNO3 and a molecular weight of 229.66 g/mol. Its IUPAC name is 5-(3-aminopropoxy)-2-chlorobenzoic acid.

Molecular Properties

Compound Name5-(3-aminopropoxy)-2-chlorobenzoic acid
PubChem CID106500800
Molecular FormulaC10H12ClNO3
Molecular Weight229.66 g/mol
Exact Mass229.05
IUPAC Name5-(3-aminopropoxy)-2-chlorobenzoic acid
SMILESNCCCOc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C10H12ClNO3/c11-9-3-2-7(15-5-1-4-12)6-8(9)10(13)14/h2-3,6H,1,4-5,12H2,(H,13,14)
InChIKeyCRHNKHAOUIUHEC-UHFFFAOYSA-N
XLogP1.77
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.66
LogP ≤ 51.77
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-chloro-5-(4-hydroxybutoxy)benzoic acid
CID 106500457
4-(3-aminopropoxy)-2-fluorobenzoic acid
CID 107675382
2-chloro-5-(3-hydroxybutoxy)benzoic acid
CID 106500843
2-chloro-5-[(2,5-dichlorophenyl)methoxy]benzoic acid
CID 106500719
2-chloro-5-(cyanomethoxy)benzoic acid
CID 106500563
2-chloro-5-[(2,6-difluorophenyl)methoxy]benzoic acid
CID 106500553
3-(3-chloro-4-fluorophenoxy)propan-1-amine
CID 60729809
2-amino-4-(2-aminoethoxy)benzoic acid
CID 177325721
4-(2-aminoethoxy)-2-hydroxybenzoic acid
CID 18506511
2-chloro-5-[[4-(hydroxymethyl)phenyl]methoxy]benzoic acid
CID 106500475
3-[4-chloro-3-(trifluoromethyl)phenoxy]propan-1-amine
CID 83409125
2-chloro-5-[(2,4-difluorophenyl)methoxy]benzoic acid
CID 90329310

Frequently Asked Questions

What is the IUPAC name of 5-(3-aminopropoxy)-2-chlorobenzoic acid?
The IUPAC name of 5-(3-aminopropoxy)-2-chlorobenzoic acid (CID 106500800) is 5-(3-aminopropoxy)-2-chlorobenzoic acid.
What is the SMILES notation for 5-(3-aminopropoxy)-2-chlorobenzoic acid?
The canonical SMILES for 5-(3-aminopropoxy)-2-chlorobenzoic acid is NCCCOc1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 5-(3-aminopropoxy)-2-chlorobenzoic acid?
The InChIKey is CRHNKHAOUIUHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO3/c11-9-3-2-7(15-5-1-4-12)6-8(9)10(13)14/h2-3,6H,1,4-5,12H2,(H,13,14).
What are the key properties of 5-(3-aminopropoxy)-2-chlorobenzoic acid?
5-(3-aminopropoxy)-2-chlorobenzoic acid has a molecular weight of 229.66 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-aminopropoxy)-2-chlorobenzoic acid is sourced from PubChem (CID 106500800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).