4-[[1-(4-propoxyphenyl)ethylamino]methyl]benzoic acid

C19H23NO3 — CID 122030771

IUPAC4-[[1-(4-propoxyphenyl)ethylamino]methyl]benzoic acid
SMILESCCCOc1ccc(C(C)NCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C19H23NO3/c1-3-12-23-18-10-8-16(9-11-18)14(2)20-13-15-4-6-17(7-5-15)19(21)22/h4-11,14,20H,3,12-13H2,1-2H3,(H,21,22)
InChIKeySUMPVAXXVNMOOF-UHFFFAOYSA-N
MW313.40 g/mol
LogP4.02
Rot. Bonds8

About 4-[[1-(4-propoxyphenyl)ethylamino]methyl]benzoic acid

4-[[1-(4-propoxyphenyl)ethylamino]methyl]benzoic acid (PubChem CID 122030771) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 4-[[1-(4-propoxyphenyl)ethylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-(4-propoxyphenyl)ethylamino]methyl]benzoic acid
PubChem CID122030771
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name4-[[1-(4-propoxyphenyl)ethylamino]methyl]benzoic acid
SMILESCCCOc1ccc(C(C)NCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C19H23NO3/c1-3-12-23-18-10-8-16(9-11-18)14(2)20-13-15-4-6-17(7-5-15)19(21)22/h4-11,14,20H,3,12-13H2,1-2H3,(H,21,22)
InChIKeySUMPVAXXVNMOOF-UHFFFAOYSA-N
XLogP4.02
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1R)-1-(4-methylphenyl)-N-[(4-propoxyphenyl)methyl]ethanamine
CID 81347006
4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]benzoic acid
CID 81354918
4-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]benzoic acid
CID 81353874
4-[[[2-(4-propoxyphenoxy)acetyl]amino]methyl]benzoic acid
CID 45426481
4-[[1-(4-methylsulfanylphenyl)ethylamino]methyl]benzoic acid
CID 65347964
N-tert-butyl-2-[(4-propoxyphenyl)methylamino]propanamide
CID 115588909
4-[[[1-(4-ethoxyphenyl)-2-methoxyethyl]amino]methyl]benzoic acid
CID 122034082
(2S)-N-[(4-propoxyphenyl)methyl]butan-2-amine
CID 28610490
(2R)-N-[(4-propoxyphenyl)methyl]butan-2-amine
CID 28610492
1-(4-propoxyphenyl)-N-(1H-pyrazol-4-ylmethyl)ethanamine
CID 54897283
(1S)-N-[(4-butoxyphenyl)methyl]-1-pyridin-4-ylethanamine
CID 28644901
N,N-dimethyl-2-[(4-propoxyphenyl)methylamino]propanamide
CID 43573853

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-propoxyphenyl)ethylamino]methyl]benzoic acid?
The IUPAC name of 4-[[1-(4-propoxyphenyl)ethylamino]methyl]benzoic acid (CID 122030771) is 4-[[1-(4-propoxyphenyl)ethylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[1-(4-propoxyphenyl)ethylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[1-(4-propoxyphenyl)ethylamino]methyl]benzoic acid is CCCOc1ccc(C(C)NCc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[1-(4-propoxyphenyl)ethylamino]methyl]benzoic acid?
The InChIKey is SUMPVAXXVNMOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c1-3-12-23-18-10-8-16(9-11-18)14(2)20-13-15-4-6-17(7-5-15)19(21)22/h4-11,14,20H,3,12-13H2,1-2H3,(H,21,22).
What are the key properties of 4-[[1-(4-propoxyphenyl)ethylamino]methyl]benzoic acid?
4-[[1-(4-propoxyphenyl)ethylamino]methyl]benzoic acid has a molecular weight of 313.40 g/mol, XLogP of 4.02, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-propoxyphenyl)ethylamino]methyl]benzoic acid is sourced from PubChem (CID 122030771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).