4-(2-aminopropoxy)-2-chlorobenzoic acid

C10H12ClNO3 — CID 167724006

IUPAC4-(2-aminopropoxy)-2-chlorobenzoic acid
SMILESCC(N)COc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C10H12ClNO3/c1-6(12)5-15-7-2-3-8(10(13)14)9(11)4-7/h2-4,6H,5,12H2,1H3,(H,13,14)
InChIKeyPHPFKFBRNBTFAA-UHFFFAOYSA-N
MW229.66 g/mol
LogP1.76
Rot. Bonds4

About 4-(2-aminopropoxy)-2-chlorobenzoic acid

4-(2-aminopropoxy)-2-chlorobenzoic acid (PubChem CID 167724006) has the molecular formula C10H12ClNO3 and a molecular weight of 229.66 g/mol. Its IUPAC name is 4-(2-aminopropoxy)-2-chlorobenzoic acid.

Molecular Properties

Compound Name4-(2-aminopropoxy)-2-chlorobenzoic acid
PubChem CID167724006
Molecular FormulaC10H12ClNO3
Molecular Weight229.66 g/mol
Exact Mass229.05
IUPAC Name4-(2-aminopropoxy)-2-chlorobenzoic acid
SMILESCC(N)COc1ccc(C(=O)O)c(Cl)c1
InChIInChI=1S/C10H12ClNO3/c1-6(12)5-15-7-2-3-8(10(13)14)9(11)4-7/h2-4,6H,5,12H2,1H3,(H,13,14)
InChIKeyPHPFKFBRNBTFAA-UHFFFAOYSA-N
XLogP1.76
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.66
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 170915770
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2-hydroxy-4-(2-methylpropoxy)benzoic acid
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4-(2-methylpropoxy)-2-propan-2-ylbenzoic acid
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4-(3-aminobutanoylamino)-2-chlorobenzoic acid
CID 61399027
2-chloro-4-(2-methoxypropoxy)benzenecarbothioamide
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CID 116916226
4-(3-amino-2-methyl-3-oxopropoxy)-2-fluorobenzoic acid
CID 107675315
2-[3-chloro-4-(3-methylbutanoyl)phenoxy]acetic acid
CID 154091734
1-(3-chlorophenoxy)propan-2-amine;hydrochloride
CID 86262438
2-chloro-4-(3,5-dimethoxyphenoxy)benzoic acid
CID 62946260
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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminopropoxy)-2-chlorobenzoic acid?
The IUPAC name of 4-(2-aminopropoxy)-2-chlorobenzoic acid (CID 167724006) is 4-(2-aminopropoxy)-2-chlorobenzoic acid.
What is the SMILES notation for 4-(2-aminopropoxy)-2-chlorobenzoic acid?
The canonical SMILES for 4-(2-aminopropoxy)-2-chlorobenzoic acid is CC(N)COc1ccc(C(=O)O)c(Cl)c1.
What is the InChIKey of 4-(2-aminopropoxy)-2-chlorobenzoic acid?
The InChIKey is PHPFKFBRNBTFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO3/c1-6(12)5-15-7-2-3-8(10(13)14)9(11)4-7/h2-4,6H,5,12H2,1H3,(H,13,14).
What are the key properties of 4-(2-aminopropoxy)-2-chlorobenzoic acid?
4-(2-aminopropoxy)-2-chlorobenzoic acid has a molecular weight of 229.66 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminopropoxy)-2-chlorobenzoic acid is sourced from PubChem (CID 167724006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).