3-[[3-(3,4-dichlorophenyl)-3-hydroxypropyl]-methylamino]propanoic acid

C13H17Cl2NO3 — CID 110830643

IUPAC3-[[3-(3,4-dichlorophenyl)-3-hydroxypropyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)CCC(O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H17Cl2NO3/c1-16(7-5-13(18)19)6-4-12(17)9-2-3-10(14)11(15)8-9/h2-3,8,12,17H,4-7H2,1H3,(H,18,19)
InChIKeyUXQRJWUNHXQZBB-UHFFFAOYSA-N
MW306.19 g/mol
LogP2.82
Rot. Bonds7

About 3-[[3-(3,4-dichlorophenyl)-3-hydroxypropyl]-methylamino]propanoic acid

3-[[3-(3,4-dichlorophenyl)-3-hydroxypropyl]-methylamino]propanoic acid (PubChem CID 110830643) has the molecular formula C13H17Cl2NO3 and a molecular weight of 306.19 g/mol. Its IUPAC name is 3-[[3-(3,4-dichlorophenyl)-3-hydroxypropyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[3-(3,4-dichlorophenyl)-3-hydroxypropyl]-methylamino]propanoic acid
PubChem CID110830643
Molecular FormulaC13H17Cl2NO3
Molecular Weight306.19 g/mol
Exact Mass305.06
IUPAC Name3-[[3-(3,4-dichlorophenyl)-3-hydroxypropyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)CCC(O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H17Cl2NO3/c1-16(7-5-13(18)19)6-4-12(17)9-2-3-10(14)11(15)8-9/h2-3,8,12,17H,4-7H2,1H3,(H,18,19)
InChIKeyUXQRJWUNHXQZBB-UHFFFAOYSA-N
XLogP2.82
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dichlorophenyl)-2-[2-[[2-(3,4-dichlorophenyl)-2-hydroxyethyl]-methylamino]ethyl-methylamino]ethanol
CID 44537014
N-(3-chloro-2-methylphenyl)-3-[[(3R)-3-hydroxy-3-phenylpropyl]-methylamino]propanamide
CID 124750843
3-[tert-butyl-[1-(3,4-dichlorophenyl)ethyl]amino]propanoic acid
CID 65058470
(4S)-4-(3,4-dichlorophenyl)-4-hydroxybutan-2-one
CID 101046383
3-[[2-(3,4-dichloroanilino)-2-oxoethyl]-methylamino]propanoic acid
CID 60704303
3-[tert-butyl(ethyl)amino]-1-(3,4-dichlorophenyl)propan-1-ol
CID 82073458
3-[[carboxy-(3,4-dichlorophenyl)methyl]amino]propanoic acid
CID 84746998
(2R)-2-(3,4-dichlorophenyl)-2-[2-(dimethylamino)ethylamino]acetic acid
CID 51891388
3-(3,4-dichlorophenyl)-3-hydrazinyl-N,N-dimethylpropan-1-amine
CID 105259260
3-amino-1-(3,4-dichlorophenyl)propan-1-ol;hydrochloride
CID 140626356
N-(3,4-dimethylphenyl)-3-[[(3R)-3-hydroxy-3-phenylpropyl]-methylamino]propanamide
CID 124749856
4-(3-amino-4-chlorophenyl)-4-hydroxy-N,N-dimethylbutanamide
CID 82120602

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3,4-dichlorophenyl)-3-hydroxypropyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[3-(3,4-dichlorophenyl)-3-hydroxypropyl]-methylamino]propanoic acid (CID 110830643) is 3-[[3-(3,4-dichlorophenyl)-3-hydroxypropyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[3-(3,4-dichlorophenyl)-3-hydroxypropyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[3-(3,4-dichlorophenyl)-3-hydroxypropyl]-methylamino]propanoic acid is CN(CCC(=O)O)CCC(O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[[3-(3,4-dichlorophenyl)-3-hydroxypropyl]-methylamino]propanoic acid?
The InChIKey is UXQRJWUNHXQZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO3/c1-16(7-5-13(18)19)6-4-12(17)9-2-3-10(14)11(15)8-9/h2-3,8,12,17H,4-7H2,1H3,(H,18,19).
What are the key properties of 3-[[3-(3,4-dichlorophenyl)-3-hydroxypropyl]-methylamino]propanoic acid?
3-[[3-(3,4-dichlorophenyl)-3-hydroxypropyl]-methylamino]propanoic acid has a molecular weight of 306.19 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3,4-dichlorophenyl)-3-hydroxypropyl]-methylamino]propanoic acid is sourced from PubChem (CID 110830643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).