3-[3-chloro-4-(dimethylamino)phenyl]-3-cyclopropylpropanoic acid

C14H18ClNO2 — CID 117423160

IUPAC3-[3-chloro-4-(dimethylamino)phenyl]-3-cyclopropylpropanoic acid
SMILESCN(C)c1ccc(C(CC(=O)O)C2CC2)cc1Cl
InChIInChI=1S/C14H18ClNO2/c1-16(2)13-6-5-10(7-12(13)15)11(8-14(17)18)9-3-4-9/h5-7,9,11H,3-4,8H2,1-2H3,(H,17,18)
InChIKeyIESOHNONPOPMKU-UHFFFAOYSA-N
MW267.76 g/mol
LogP3.37
Rot. Bonds5

About 3-[3-chloro-4-(dimethylamino)phenyl]-3-cyclopropylpropanoic acid

3-[3-chloro-4-(dimethylamino)phenyl]-3-cyclopropylpropanoic acid (PubChem CID 117423160) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is 3-[3-chloro-4-(dimethylamino)phenyl]-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name3-[3-chloro-4-(dimethylamino)phenyl]-3-cyclopropylpropanoic acid
PubChem CID117423160
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name3-[3-chloro-4-(dimethylamino)phenyl]-3-cyclopropylpropanoic acid
SMILESCN(C)c1ccc(C(CC(=O)O)C2CC2)cc1Cl
InChIInChI=1S/C14H18ClNO2/c1-16(2)13-6-5-10(7-12(13)15)11(8-14(17)18)9-3-4-9/h5-7,9,11H,3-4,8H2,1-2H3,(H,17,18)
InChIKeyIESOHNONPOPMKU-UHFFFAOYSA-N
XLogP3.37
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-cyclopropyl-3-[3-(dimethylamino)-4-methylphenyl]propanoic acid
CID 117107841
3-(3-chloro-4-methylphenyl)-3-cyclopropylpropanoic acid
CID 83824648
3-cyclopropyl-3-[2-(dimethylamino)-5-propan-2-ylphenyl]propanoic acid
CID 117107854
3-[3-chloro-4-(1-methylazetidin-3-yl)phenyl]-3-cyclopropylpropanoic acid
CID 117474023
(3S)-3-(3-amino-4-chlorophenyl)-3-cyclopropylpropanoic acid;hydrochloride
CID 142599841
3-(3-chloro-4-hydroxy-5-methylphenyl)-3-cyclopropylpropanoic acid
CID 117389808
3-cyclopropyl-3-(4-hydroxy-3-methylphenyl)propanoic acid
CID 117314089
5-(2-carboxy-1-cyclopropylethyl)-2-methylbenzoic acid
CID 117373279
3-(3-chloro-5-ethyl-4-fluorophenyl)-3-cyclopropylpropanoic acid
CID 117429853
3-cyclopropyl-3-(3-fluoro-4-methylsulfanylphenyl)propanoic acid
CID 117389246
3-(4-chlorophenyl)-3-(oxan-4-yl)propanoic acid;ethane
CID 144917380
3-(4H-1,3-benzodioxin-7-yl)-3-cyclopropylpropanoic acid
CID 117373286

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(dimethylamino)phenyl]-3-cyclopropylpropanoic acid?
The IUPAC name of 3-[3-chloro-4-(dimethylamino)phenyl]-3-cyclopropylpropanoic acid (CID 117423160) is 3-[3-chloro-4-(dimethylamino)phenyl]-3-cyclopropylpropanoic acid.
What is the SMILES notation for 3-[3-chloro-4-(dimethylamino)phenyl]-3-cyclopropylpropanoic acid?
The canonical SMILES for 3-[3-chloro-4-(dimethylamino)phenyl]-3-cyclopropylpropanoic acid is CN(C)c1ccc(C(CC(=O)O)C2CC2)cc1Cl.
What is the InChIKey of 3-[3-chloro-4-(dimethylamino)phenyl]-3-cyclopropylpropanoic acid?
The InChIKey is IESOHNONPOPMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-16(2)13-6-5-10(7-12(13)15)11(8-14(17)18)9-3-4-9/h5-7,9,11H,3-4,8H2,1-2H3,(H,17,18).
What are the key properties of 3-[3-chloro-4-(dimethylamino)phenyl]-3-cyclopropylpropanoic acid?
3-[3-chloro-4-(dimethylamino)phenyl]-3-cyclopropylpropanoic acid has a molecular weight of 267.76 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-(dimethylamino)phenyl]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 117423160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).