4-(4-chlorophenyl)-3-(ethylamino)butanoic acid

C12H16ClNO2 — CID 82350545

IUPAC4-(4-chlorophenyl)-3-(ethylamino)butanoic acid
SMILESCCNC(CC(=O)O)Cc1ccc(Cl)cc1
InChIInChI=1S/C12H16ClNO2/c1-2-14-11(8-12(15)16)7-9-3-5-10(13)6-4-9/h3-6,11,14H,2,7-8H2,1H3,(H,15,16)
InChIKeyDJAZLCXMMSXFMN-UHFFFAOYSA-N
MW241.72 g/mol
LogP2.34
Rot. Bonds6

About 4-(4-chlorophenyl)-3-(ethylamino)butanoic acid

4-(4-chlorophenyl)-3-(ethylamino)butanoic acid (PubChem CID 82350545) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-(ethylamino)butanoic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-(ethylamino)butanoic acid
PubChem CID82350545
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name4-(4-chlorophenyl)-3-(ethylamino)butanoic acid
SMILESCCNC(CC(=O)O)Cc1ccc(Cl)cc1
InChIInChI=1S/C12H16ClNO2/c1-2-14-11(8-12(15)16)7-9-3-5-10(13)6-4-9/h3-6,11,14H,2,7-8H2,1H3,(H,15,16)
InChIKeyDJAZLCXMMSXFMN-UHFFFAOYSA-N
XLogP2.34
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-(benzylamino)-4-(4-chlorophenyl)butanoic acid
CID 69226473
4-(4-acetamidophenyl)-3-(ethylamino)butanoic acid
CID 82350787
4-(4-chlorophenyl)-3-[(2,2,2-trifluoroacetyl)amino]butanoic acid
CID 167728511
4-(4-chlorophenyl)-3-[ethyl(2-hydroxyethyl)amino]butanoic acid
CID 82352266
4-(4-chlorophenyl)-3-(cyclohexylamino)butanoic acid
CID 82350551
(3S)-4-(4-chlorophenyl)-3-[[2-(2-chlorophenyl)acetyl]amino]butanoic acid
CID 53341193
(2S)-2-[(4-chlorophenyl)methyl]butanedioic acid
CID 911262
ethyl 3-(ethylamino)-4-(4-methylphenyl)butanoate
CID 82351703
ethyl 3-(ethylamino)-4-(4-ethylphenyl)butanoate
CID 82351733
methyl 4-(4-chlorophenyl)-3-(pentylamino)butanoate
CID 82351293
4-(4-methylphenyl)-3-(pentylamino)butanoic acid
CID 82350428
3-(3-methylbutylamino)-4-(4-propan-2-ylphenyl)butanoic acid
CID 82350519

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3-(ethylamino)butanoic acid?
The IUPAC name of 4-(4-chlorophenyl)-3-(ethylamino)butanoic acid (CID 82350545) is 4-(4-chlorophenyl)-3-(ethylamino)butanoic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-3-(ethylamino)butanoic acid?
The canonical SMILES for 4-(4-chlorophenyl)-3-(ethylamino)butanoic acid is CCNC(CC(=O)O)Cc1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-3-(ethylamino)butanoic acid?
The InChIKey is DJAZLCXMMSXFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-2-14-11(8-12(15)16)7-9-3-5-10(13)6-4-9/h3-6,11,14H,2,7-8H2,1H3,(H,15,16).
What are the key properties of 4-(4-chlorophenyl)-3-(ethylamino)butanoic acid?
4-(4-chlorophenyl)-3-(ethylamino)butanoic acid has a molecular weight of 241.72 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-(ethylamino)butanoic acid is sourced from PubChem (CID 82350545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).