4-(1-aminopropyl)-2-phenylmethoxybenzoic acid

C17H19NO3 — CID 123417616

IUPAC4-(1-aminopropyl)-2-phenylmethoxybenzoic acid
SMILESCCC(N)c1ccc(C(=O)O)c(OCc2ccccc2)c1
InChIInChI=1S/C17H19NO3/c1-2-15(18)13-8-9-14(17(19)20)16(10-13)21-11-12-6-4-3-5-7-12/h3-10,15H,2,11,18H2,1H3,(H,19,20)
InChIKeyHROUCXMTKLAWHV-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.37
Rot. Bonds6

About 4-(1-aminopropyl)-2-phenylmethoxybenzoic acid

4-(1-aminopropyl)-2-phenylmethoxybenzoic acid (PubChem CID 123417616) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 4-(1-aminopropyl)-2-phenylmethoxybenzoic acid.

Molecular Properties

Compound Name4-(1-aminopropyl)-2-phenylmethoxybenzoic acid
PubChem CID123417616
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name4-(1-aminopropyl)-2-phenylmethoxybenzoic acid
SMILESCCC(N)c1ccc(C(=O)O)c(OCc2ccccc2)c1
InChIInChI=1S/C17H19NO3/c1-2-15(18)13-8-9-14(17(19)20)16(10-13)21-11-12-6-4-3-5-7-12/h3-10,15H,2,11,18H2,1H3,(H,19,20)
InChIKeyHROUCXMTKLAWHV-UHFFFAOYSA-N
XLogP3.37
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)propan-1-amine;hydrochloride
CID 171210406
1-(3-chloro-4-phenylmethoxyphenyl)propan-1-amine
CID 82550716
4-ethoxycarbonyl-2-phenylmethoxybenzoic acid
CID 175330974
1-(4-phenylmethoxyphenyl)propan-1-amine
CID 16795854
3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propanoic acid
CID 16642004
3-amino-3-(4-hydroxy-3-phenylmethoxyphenyl)propanoic acid
CID 117463513
ethyl (3R)-3-amino-3-(4-methoxy-3-phenylmethoxyphenyl)propanoate
CID 171213027
4-ethoxycarbonyl-2,5-bis(phenylmethoxy)benzoic acid
CID 156760748
(2S)-2-amino-2-(3-ethoxy-4-phenylmethoxyphenyl)ethanol
CID 66515702
2-(2-methylpropoxy)-4-phenylmethoxybenzoic acid
CID 10709345
(3S)-3-amino-3-(3-ethoxy-4-phenylmethoxyphenyl)propan-1-ol
CID 171230054
(1R)-1-[4-(phenylmethoxymethoxy)phenyl]propan-1-amine
CID 102939494

Frequently Asked Questions

What is the IUPAC name of 4-(1-aminopropyl)-2-phenylmethoxybenzoic acid?
The IUPAC name of 4-(1-aminopropyl)-2-phenylmethoxybenzoic acid (CID 123417616) is 4-(1-aminopropyl)-2-phenylmethoxybenzoic acid.
What is the SMILES notation for 4-(1-aminopropyl)-2-phenylmethoxybenzoic acid?
The canonical SMILES for 4-(1-aminopropyl)-2-phenylmethoxybenzoic acid is CCC(N)c1ccc(C(=O)O)c(OCc2ccccc2)c1.
What is the InChIKey of 4-(1-aminopropyl)-2-phenylmethoxybenzoic acid?
The InChIKey is HROUCXMTKLAWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-2-15(18)13-8-9-14(17(19)20)16(10-13)21-11-12-6-4-3-5-7-12/h3-10,15H,2,11,18H2,1H3,(H,19,20).
What are the key properties of 4-(1-aminopropyl)-2-phenylmethoxybenzoic acid?
4-(1-aminopropyl)-2-phenylmethoxybenzoic acid has a molecular weight of 285.34 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-aminopropyl)-2-phenylmethoxybenzoic acid is sourced from PubChem (CID 123417616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).