3-[[3-(4-chloro-2-methylphenoxy)propylamino]methyl]benzoic acid

C18H20ClNO3 — CID 122030641

IUPAC3-[[3-(4-chloro-2-methylphenoxy)propylamino]methyl]benzoic acid
SMILESCc1cc(Cl)ccc1OCCCNCc1cccc(C(=O)O)c1
InChIInChI=1S/C18H20ClNO3/c1-13-10-16(19)6-7-17(13)23-9-3-8-20-12-14-4-2-5-15(11-14)18(21)22/h2,4-7,10-11,20H,3,8-9,12H2,1H3,(H,21,22)
InChIKeyHZAIEVXKDHDGLZ-UHFFFAOYSA-N
MW333.82 g/mol
LogP3.91
Rot. Bonds8

About 3-[[3-(4-chloro-2-methylphenoxy)propylamino]methyl]benzoic acid

3-[[3-(4-chloro-2-methylphenoxy)propylamino]methyl]benzoic acid (PubChem CID 122030641) has the molecular formula C18H20ClNO3 and a molecular weight of 333.82 g/mol. Its IUPAC name is 3-[[3-(4-chloro-2-methylphenoxy)propylamino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[3-(4-chloro-2-methylphenoxy)propylamino]methyl]benzoic acid
PubChem CID122030641
Molecular FormulaC18H20ClNO3
Molecular Weight333.82 g/mol
Exact Mass333.11
IUPAC Name3-[[3-(4-chloro-2-methylphenoxy)propylamino]methyl]benzoic acid
SMILESCc1cc(Cl)ccc1OCCCNCc1cccc(C(=O)O)c1
InChIInChI=1S/C18H20ClNO3/c1-13-10-16(19)6-7-17(13)23-9-3-8-20-12-14-4-2-5-15(11-14)18(21)22/h2,4-7,10-11,20H,3,8-9,12H2,1H3,(H,21,22)
InChIKeyHZAIEVXKDHDGLZ-UHFFFAOYSA-N
XLogP3.91
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 53.91
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

3-[[3-(2,3-dimethylphenoxy)propylamino]methyl]benzoic acid
CID 122033632
3-[[2-(2-tert-butylphenoxy)ethylamino]methyl]benzoic acid
CID 122031266
3-[[3-(2-phenylethoxy)propylamino]methyl]benzoic acid
CID 122030496
3-[[2-(2,4-dichlorophenyl)ethylamino]methyl]benzoic acid
CID 103233798
1-[2-(4-chloro-2-methylphenoxy)ethyl]-3-[2-(3-chlorophenyl)ethyl]urea
CID 112976538
4-[[3-(2,3-dimethylphenoxy)propylamino]methyl]benzoic acid
CID 122033633
3-[[(4-fluoro-3-methylphenyl)methylamino]methyl]benzoic acid
CID 84761697
3-[[4-[(4-chlorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid
CID 155524951
N-[2-(4-chloro-2-methylphenoxy)ethyl]-3-methoxybenzamide
CID 113102585
3-methyl-4-(3-phenylpropoxy)benzoic acid
CID 62703449
3-[[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methylamino]methyl]benzoic acid
CID 122030518
3-[[[2-(2,4-dichlorophenoxy)acetyl]amino]methyl]benzoic acid
CID 108767736

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(4-chloro-2-methylphenoxy)propylamino]methyl]benzoic acid?
The IUPAC name of 3-[[3-(4-chloro-2-methylphenoxy)propylamino]methyl]benzoic acid (CID 122030641) is 3-[[3-(4-chloro-2-methylphenoxy)propylamino]methyl]benzoic acid.
What is the SMILES notation for 3-[[3-(4-chloro-2-methylphenoxy)propylamino]methyl]benzoic acid?
The canonical SMILES for 3-[[3-(4-chloro-2-methylphenoxy)propylamino]methyl]benzoic acid is Cc1cc(Cl)ccc1OCCCNCc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[[3-(4-chloro-2-methylphenoxy)propylamino]methyl]benzoic acid?
The InChIKey is HZAIEVXKDHDGLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO3/c1-13-10-16(19)6-7-17(13)23-9-3-8-20-12-14-4-2-5-15(11-14)18(21)22/h2,4-7,10-11,20H,3,8-9,12H2,1H3,(H,21,22).
What are the key properties of 3-[[3-(4-chloro-2-methylphenoxy)propylamino]methyl]benzoic acid?
3-[[3-(4-chloro-2-methylphenoxy)propylamino]methyl]benzoic acid has a molecular weight of 333.82 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4-chloro-2-methylphenoxy)propylamino]methyl]benzoic acid is sourced from PubChem (CID 122030641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).