2-amino-5-chloro-3-[1,2-dihydroxy-4-(methylamino)butyl]benzoic acid

C12H17ClN2O4 — CID 171890878

IUPAC2-amino-5-chloro-3-[1,2-dihydroxy-4-(methylamino)butyl]benzoic acid
SMILESCNCCC(O)C(O)c1cc(Cl)cc(C(=O)O)c1N
InChIInChI=1S/C12H17ClN2O4/c1-15-3-2-9(16)11(17)7-4-6(13)5-8(10(7)14)12(18)19/h4-5,9,11,15-17H,2-3,14H2,1H3,(H,18,19)
InChIKeyDJUSRWWXGYCJAI-UHFFFAOYSA-N
MW288.73 g/mol
LogP0.62
Rot. Bonds6

About 2-amino-5-chloro-3-[1,2-dihydroxy-4-(methylamino)butyl]benzoic acid

2-amino-5-chloro-3-[1,2-dihydroxy-4-(methylamino)butyl]benzoic acid (PubChem CID 171890878) has the molecular formula C12H17ClN2O4 and a molecular weight of 288.73 g/mol. Its IUPAC name is 2-amino-5-chloro-3-[1,2-dihydroxy-4-(methylamino)butyl]benzoic acid.

Molecular Properties

Compound Name2-amino-5-chloro-3-[1,2-dihydroxy-4-(methylamino)butyl]benzoic acid
PubChem CID171890878
Molecular FormulaC12H17ClN2O4
Molecular Weight288.73 g/mol
Exact Mass288.09
IUPAC Name2-amino-5-chloro-3-[1,2-dihydroxy-4-(methylamino)butyl]benzoic acid
SMILESCNCCC(O)C(O)c1cc(Cl)cc(C(=O)O)c1N
InChIInChI=1S/C12H17ClN2O4/c1-15-3-2-9(16)11(17)7-4-6(13)5-8(10(7)14)12(18)19/h4-5,9,11,15-17H,2-3,14H2,1H3,(H,18,19)
InChIKeyDJUSRWWXGYCJAI-UHFFFAOYSA-N
XLogP0.62
TPSA115.81 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.73
LogP ≤ 50.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-chloro-3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]benzoic acid
CID 171885502
2-amino-5-chloro-3-(1,2-dihydroxy-3-methoxy-3-oxopropyl)benzoic acid
CID 171864715
2-amino-3-(4-amino-1,2-dihydroxybutyl)-5-methylbenzoic acid
CID 171881931
2-[1,2-dihydroxy-4-(methylamino)butyl]-4-methoxybenzoic acid
CID 171890830
methyl 2-amino-4-chloro-5-[1,2-dihydroxy-4-(methylamino)butyl]benzoate
CID 171891383
2-bromo-5-[1,2-dihydroxy-4-(methylamino)butyl]benzoic acid
CID 171891351
4-(methylamino)-1-(2,4,5-trichlorophenyl)butane-1,2-diol
CID 171890030
2-[1,2-dihydroxy-4-(methylamino)butyl]-4-(trifluoromethyl)benzoic acid
CID 171891161
1-[5-[1,2-dihydroxy-4-(methylamino)butyl]-2,4-difluorophenyl]ethanone
CID 171890813
1-[3-[1,2-dihydroxy-4-(methylamino)butyl]-2-fluorophenyl]ethanone
CID 171890543
2-amino-3-(4-azido-1,2-dihydroxybutyl)-5-methylbenzoic acid
CID 171880139
1-(4-amino-3-chloro-5-methylphenyl)-4-(methylamino)butane-1,2-diol
CID 171890244

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-chloro-3-[1,2-dihydroxy-4-(methylamino)butyl]benzoic acid?
The IUPAC name of 2-amino-5-chloro-3-[1,2-dihydroxy-4-(methylamino)butyl]benzoic acid (CID 171890878) is 2-amino-5-chloro-3-[1,2-dihydroxy-4-(methylamino)butyl]benzoic acid.
What is the SMILES notation for 2-amino-5-chloro-3-[1,2-dihydroxy-4-(methylamino)butyl]benzoic acid?
The canonical SMILES for 2-amino-5-chloro-3-[1,2-dihydroxy-4-(methylamino)butyl]benzoic acid is CNCCC(O)C(O)c1cc(Cl)cc(C(=O)O)c1N.
What is the InChIKey of 2-amino-5-chloro-3-[1,2-dihydroxy-4-(methylamino)butyl]benzoic acid?
The InChIKey is DJUSRWWXGYCJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O4/c1-15-3-2-9(16)11(17)7-4-6(13)5-8(10(7)14)12(18)19/h4-5,9,11,15-17H,2-3,14H2,1H3,(H,18,19).
What are the key properties of 2-amino-5-chloro-3-[1,2-dihydroxy-4-(methylamino)butyl]benzoic acid?
2-amino-5-chloro-3-[1,2-dihydroxy-4-(methylamino)butyl]benzoic acid has a molecular weight of 288.73 g/mol, XLogP of 0.62, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-chloro-3-[1,2-dihydroxy-4-(methylamino)butyl]benzoic acid is sourced from PubChem (CID 171890878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).