3-[3-[(2-chloro-3,4-dimethoxyphenyl)methylamino]phenyl]propanoic acid

C18H20ClNO4 — CID 122044178

IUPAC3-[3-[(2-chloro-3,4-dimethoxyphenyl)methylamino]phenyl]propanoic acid
SMILESCOc1ccc(CNc2cccc(CCC(=O)O)c2)c(Cl)c1OC
InChIInChI=1S/C18H20ClNO4/c1-23-15-8-7-13(17(19)18(15)24-2)11-20-14-5-3-4-12(10-14)6-9-16(21)22/h3-5,7-8,10,20H,6,9,11H2,1-2H3,(H,21,22)
InChIKeyQKRIICDGQRBTMJ-UHFFFAOYSA-N
MW349.81 g/mol
LogP3.99
Rot. Bonds8

About 3-[3-[(2-chloro-3,4-dimethoxyphenyl)methylamino]phenyl]propanoic acid

3-[3-[(2-chloro-3,4-dimethoxyphenyl)methylamino]phenyl]propanoic acid (PubChem CID 122044178) has the molecular formula C18H20ClNO4 and a molecular weight of 349.81 g/mol. Its IUPAC name is 3-[3-[(2-chloro-3,4-dimethoxyphenyl)methylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(2-chloro-3,4-dimethoxyphenyl)methylamino]phenyl]propanoic acid
PubChem CID122044178
Molecular FormulaC18H20ClNO4
Molecular Weight349.81 g/mol
Exact Mass349.11
IUPAC Name3-[3-[(2-chloro-3,4-dimethoxyphenyl)methylamino]phenyl]propanoic acid
SMILESCOc1ccc(CNc2cccc(CCC(=O)O)c2)c(Cl)c1OC
InChIInChI=1S/C18H20ClNO4/c1-23-15-8-7-13(17(19)18(15)24-2)11-20-14-5-3-4-12(10-14)6-9-16(21)22/h3-5,7-8,10,20H,6,9,11H2,1-2H3,(H,21,22)
InChIKeyQKRIICDGQRBTMJ-UHFFFAOYSA-N
XLogP3.99
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.81
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[(2,4,6-trimethoxyphenyl)methylamino]phenyl]propanoic acid
CID 122044436
3-[3-[(3-ethoxy-4-methoxyphenyl)methylamino]phenyl]propanoic acid
CID 122044401
3-[3-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]phenyl]propanoic acid
CID 122044374
4-[(2-chloro-3,4-dimethoxyphenyl)methylamino]-N-methylpyridine-2-carboxamide
CID 167797791
3-[3-[[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]methyl]phenyl]propanoic acid
CID 177030639
3-[3-[(3-methyl-1,2-oxazol-4-yl)methylamino]phenyl]propanoic acid
CID 122044267
3-[3-[(5-methoxycarbonyl-1-methylpyrrol-3-yl)methylamino]phenyl]propanoic acid
CID 122044353
3-[3-[(3-propoxyphenyl)methylamino]phenyl]propanoic acid
CID 122044223
N-[(2,3,4-trimethoxyphenyl)methyl]aniline
CID 3351558
3-phenyl-N-[(2,3,4-trimethoxyphenyl)methyl]propanamide
CID 46587581
1-(2-chloro-3,4-dimethoxyphenyl)-N-methylmethanamine
CID 63626727
3-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]aniline
CID 43410779

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2-chloro-3,4-dimethoxyphenyl)methylamino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[(2-chloro-3,4-dimethoxyphenyl)methylamino]phenyl]propanoic acid (CID 122044178) is 3-[3-[(2-chloro-3,4-dimethoxyphenyl)methylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[(2-chloro-3,4-dimethoxyphenyl)methylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[(2-chloro-3,4-dimethoxyphenyl)methylamino]phenyl]propanoic acid is COc1ccc(CNc2cccc(CCC(=O)O)c2)c(Cl)c1OC.
What is the InChIKey of 3-[3-[(2-chloro-3,4-dimethoxyphenyl)methylamino]phenyl]propanoic acid?
The InChIKey is QKRIICDGQRBTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO4/c1-23-15-8-7-13(17(19)18(15)24-2)11-20-14-5-3-4-12(10-14)6-9-16(21)22/h3-5,7-8,10,20H,6,9,11H2,1-2H3,(H,21,22).
What are the key properties of 3-[3-[(2-chloro-3,4-dimethoxyphenyl)methylamino]phenyl]propanoic acid?
3-[3-[(2-chloro-3,4-dimethoxyphenyl)methylamino]phenyl]propanoic acid has a molecular weight of 349.81 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(2-chloro-3,4-dimethoxyphenyl)methylamino]phenyl]propanoic acid is sourced from PubChem (CID 122044178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).