3-amino-4-(4-chloro-N-methylanilino)butanoic acid

C11H15ClN2O2 — CID 115241545

IUPAC3-amino-4-(4-chloro-N-methylanilino)butanoic acid
SMILESCN(CC(N)CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C11H15ClN2O2/c1-14(7-9(13)6-11(15)16)10-4-2-8(12)3-5-10/h2-5,9H,6-7,13H2,1H3,(H,15,16)
InChIKeyTVXYJAQCORFWKP-UHFFFAOYSA-N
MW242.71 g/mol
LogP1.58
Rot. Bonds5

About 3-amino-4-(4-chloro-N-methylanilino)butanoic acid

3-amino-4-(4-chloro-N-methylanilino)butanoic acid (PubChem CID 115241545) has the molecular formula C11H15ClN2O2 and a molecular weight of 242.71 g/mol. Its IUPAC name is 3-amino-4-(4-chloro-N-methylanilino)butanoic acid.

Molecular Properties

Compound Name3-amino-4-(4-chloro-N-methylanilino)butanoic acid
PubChem CID115241545
Molecular FormulaC11H15ClN2O2
Molecular Weight242.71 g/mol
Exact Mass242.08
IUPAC Name3-amino-4-(4-chloro-N-methylanilino)butanoic acid
SMILESCN(CC(N)CC(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C11H15ClN2O2/c1-14(7-9(13)6-11(15)16)10-4-2-8(12)3-5-10/h2-5,9H,6-7,13H2,1H3,(H,15,16)
InChIKeyTVXYJAQCORFWKP-UHFFFAOYSA-N
XLogP1.58
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.71
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-4-[(5-chlorothiophen-2-yl)-methylamino]butanoic acid
CID 115241562
3-methyl-4-(N-methyl-4-propan-2-yloxyanilino)butanoic acid
CID 115219827
4-(4-chloro-N-methylanilino)butanoic acid
CID 19918557
4-(4-fluoro-N,3-dimethylanilino)-3-methylbutanoic acid
CID 115219795
3-amino-4-[N-(carboxymethyl)-4-chloroanilino]-4-oxobutanoic acid
CID 64894572
(3S)-3-amino-6-(4-chlorophenyl)hexanoic acid
CID 58633540
3-amino-3-(4-chlorophenyl)propanoic acid;azane
CID 175752194
4-chloro-N-(2,2-dimethoxyethyl)-N-methylaniline
CID 139970905
3-amino-4-[methyl(propan-2-yl)amino]butanoic acid
CID 115241535
2-[2-(4-chloro-N-methylanilino)ethylamino]acetamide;oxalic acid
CID 69275253
(2S)-2-amino-3-(3-chloro-N-methylanilino)propanoic acid
CID 172529649
4-(4-chloro-N-ethylanilino)-3-methyl-4-oxobutanoic acid
CID 59823925

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4-chloro-N-methylanilino)butanoic acid?
The IUPAC name of 3-amino-4-(4-chloro-N-methylanilino)butanoic acid (CID 115241545) is 3-amino-4-(4-chloro-N-methylanilino)butanoic acid.
What is the SMILES notation for 3-amino-4-(4-chloro-N-methylanilino)butanoic acid?
The canonical SMILES for 3-amino-4-(4-chloro-N-methylanilino)butanoic acid is CN(CC(N)CC(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of 3-amino-4-(4-chloro-N-methylanilino)butanoic acid?
The InChIKey is TVXYJAQCORFWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O2/c1-14(7-9(13)6-11(15)16)10-4-2-8(12)3-5-10/h2-5,9H,6-7,13H2,1H3,(H,15,16).
What are the key properties of 3-amino-4-(4-chloro-N-methylanilino)butanoic acid?
3-amino-4-(4-chloro-N-methylanilino)butanoic acid has a molecular weight of 242.71 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4-chloro-N-methylanilino)butanoic acid is sourced from PubChem (CID 115241545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).