2-[3-chloro-N-[3-(dimethylamino)propyl]anilino]acetic acid

C13H19ClN2O2 — CID 114525879

IUPAC2-[3-chloro-N-[3-(dimethylamino)propyl]anilino]acetic acid
SMILESCN(C)CCCN(CC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C13H19ClN2O2/c1-15(2)7-4-8-16(10-13(17)18)12-6-3-5-11(14)9-12/h3,5-6,9H,4,7-8,10H2,1-2H3,(H,17,18)
InChIKeyVSUPLZDCCYNATQ-UHFFFAOYSA-N
MW270.76 g/mol
LogP2.18
Rot. Bonds7

About 2-[3-chloro-N-[3-(dimethylamino)propyl]anilino]acetic acid

2-[3-chloro-N-[3-(dimethylamino)propyl]anilino]acetic acid (PubChem CID 114525879) has the molecular formula C13H19ClN2O2 and a molecular weight of 270.76 g/mol. Its IUPAC name is 2-[3-chloro-N-[3-(dimethylamino)propyl]anilino]acetic acid.

Molecular Properties

Compound Name2-[3-chloro-N-[3-(dimethylamino)propyl]anilino]acetic acid
PubChem CID114525879
Molecular FormulaC13H19ClN2O2
Molecular Weight270.76 g/mol
Exact Mass270.11
IUPAC Name2-[3-chloro-N-[3-(dimethylamino)propyl]anilino]acetic acid
SMILESCN(C)CCCN(CC(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C13H19ClN2O2/c1-15(2)7-4-8-16(10-13(17)18)12-6-3-5-11(14)9-12/h3,5-6,9H,4,7-8,10H2,1-2H3,(H,17,18)
InChIKeyVSUPLZDCCYNATQ-UHFFFAOYSA-N
XLogP2.18
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-chloro-N-(4-methoxybutyl)anilino]acetic acid
CID 104648423
2-[3-chloro-N-[3-(2,2,2-trifluoroethoxy)propyl]anilino]acetic acid
CID 61491179
2-[N-(carboxymethyl)-3-chloroanilino]acetate
CID 58908246
2-(3-chloro-N-(3-ethoxy-3-oxopropyl)anilino)acetic acid
CID 23052891
2-[3-chloro-N-(3-imidazol-1-ylpropyl)anilino]acetic acid
CID 61492761
2-[3-chloro-N-(2-methylpentyl)anilino]acetic acid
CID 63402361
2-[3-chloro-N-[(4-fluoro-3-methylphenyl)methyl]anilino]acetic acid
CID 65058188
2-[3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]anilino]acetic acid
CID 81160826
2-(3-chloro-N-[2-oxo-2-(pentan-2-ylamino)ethyl]anilino)acetic acid
CID 60833216
3-[N-[3-(dimethylamino)propyl]anilino]propanoic acid
CID 82319994
2-(N-butylanilino)-1-(3-chlorophenyl)ethanone
CID 64585605
2-(3-chloro-N-(2,2,2-trifluoroacetyl)anilino)acetic acid
CID 54897844

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-N-[3-(dimethylamino)propyl]anilino]acetic acid?
The IUPAC name of 2-[3-chloro-N-[3-(dimethylamino)propyl]anilino]acetic acid (CID 114525879) is 2-[3-chloro-N-[3-(dimethylamino)propyl]anilino]acetic acid.
What is the SMILES notation for 2-[3-chloro-N-[3-(dimethylamino)propyl]anilino]acetic acid?
The canonical SMILES for 2-[3-chloro-N-[3-(dimethylamino)propyl]anilino]acetic acid is CN(C)CCCN(CC(=O)O)c1cccc(Cl)c1.
What is the InChIKey of 2-[3-chloro-N-[3-(dimethylamino)propyl]anilino]acetic acid?
The InChIKey is VSUPLZDCCYNATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2/c1-15(2)7-4-8-16(10-13(17)18)12-6-3-5-11(14)9-12/h3,5-6,9H,4,7-8,10H2,1-2H3,(H,17,18).
What are the key properties of 2-[3-chloro-N-[3-(dimethylamino)propyl]anilino]acetic acid?
2-[3-chloro-N-[3-(dimethylamino)propyl]anilino]acetic acid has a molecular weight of 270.76 g/mol, XLogP of 2.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-N-[3-(dimethylamino)propyl]anilino]acetic acid is sourced from PubChem (CID 114525879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).