4-[4-[3-(dimethylamino)propyl]-2-methoxyphenyl]benzoic acid

C19H23NO3 — CID 11616624

IUPAC4-[4-[3-(dimethylamino)propyl]-2-methoxyphenyl]benzoic acid
SMILESCOc1cc(CCCN(C)C)ccc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C19H23NO3/c1-20(2)12-4-5-14-6-11-17(18(13-14)23-3)15-7-9-16(10-8-15)19(21)22/h6-11,13H,4-5,12H2,1-3H3,(H,21,22)
InChIKeyZCBGYSYQNDPPSB-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.55
Rot. Bonds7

About 4-[4-[3-(dimethylamino)propyl]-2-methoxyphenyl]benzoic acid

4-[4-[3-(dimethylamino)propyl]-2-methoxyphenyl]benzoic acid (PubChem CID 11616624) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 4-[4-[3-(dimethylamino)propyl]-2-methoxyphenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[3-(dimethylamino)propyl]-2-methoxyphenyl]benzoic acid
PubChem CID11616624
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name4-[4-[3-(dimethylamino)propyl]-2-methoxyphenyl]benzoic acid
SMILESCOc1cc(CCCN(C)C)ccc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C19H23NO3/c1-20(2)12-4-5-14-6-11-17(18(13-14)23-3)15-7-9-16(10-8-15)19(21)22/h6-11,13H,4-5,12H2,1-3H3,(H,21,22)
InChIKeyZCBGYSYQNDPPSB-UHFFFAOYSA-N
XLogP3.55
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[4-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-2-methoxyphenyl]benzoate
CID 22730529
methyl 4-[2-methoxy-4-(3-methoxypropyl)phenyl]benzoate
CID 22730612
4-[2-methoxy-4-[methyl(methylsulfonyl)amino]phenyl]benzoic acid
CID 71225781
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]-2-methoxyphenyl]benzoic acid
CID 24822972
4-[3-[methyl(propan-2-yl)amino]propyl]benzoic acid
CID 20738362
3-(dimethylamino)propan-1-ol;3,4,5-trimethoxybenzoic acid;hydrochloride
CID 20833879
2-(3,4-dimethoxyphenyl)ethyl-(3-hydroxypropyl)carbamic acid
CID 69147976
4-[4-[3-(dimethylamino)propyl]-2-methoxyphenyl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 11707282
3-methoxy-4-(4-methylsulfonylphenyl)benzoic acid
CID 53228122
3-[3-[3-(dimethylamino)propoxy]-4-methoxyphenyl]propanoic acid
CID 22681315
3-(3-bromo-4-methoxyphenyl)-N,N-dimethylpropan-1-amine
CID 170865219
4-[[3-phenylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]benzoic acid
CID 66774944

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(dimethylamino)propyl]-2-methoxyphenyl]benzoic acid?
The IUPAC name of 4-[4-[3-(dimethylamino)propyl]-2-methoxyphenyl]benzoic acid (CID 11616624) is 4-[4-[3-(dimethylamino)propyl]-2-methoxyphenyl]benzoic acid.
What is the SMILES notation for 4-[4-[3-(dimethylamino)propyl]-2-methoxyphenyl]benzoic acid?
The canonical SMILES for 4-[4-[3-(dimethylamino)propyl]-2-methoxyphenyl]benzoic acid is COc1cc(CCCN(C)C)ccc1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[4-[3-(dimethylamino)propyl]-2-methoxyphenyl]benzoic acid?
The InChIKey is ZCBGYSYQNDPPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c1-20(2)12-4-5-14-6-11-17(18(13-14)23-3)15-7-9-16(10-8-15)19(21)22/h6-11,13H,4-5,12H2,1-3H3,(H,21,22).
What are the key properties of 4-[4-[3-(dimethylamino)propyl]-2-methoxyphenyl]benzoic acid?
4-[4-[3-(dimethylamino)propyl]-2-methoxyphenyl]benzoic acid has a molecular weight of 313.40 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-(dimethylamino)propyl]-2-methoxyphenyl]benzoic acid is sourced from PubChem (CID 11616624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).