1-(4-amino-3-chloro-5-methylphenyl)-4-(methylamino)butane-1,2-diol

C12H19ClN2O2 — CID 171890244

IUPAC1-(4-amino-3-chloro-5-methylphenyl)-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1cc(C)c(N)c(Cl)c1
InChIInChI=1S/C12H19ClN2O2/c1-7-5-8(6-9(13)11(7)14)12(17)10(16)3-4-15-2/h5-6,10,12,15-17H,3-4,14H2,1-2H3
InChIKeyJIONZHFRVSEMQI-UHFFFAOYSA-N
MW258.75 g/mol
LogP1.23
Rot. Bonds5

About 1-(4-amino-3-chloro-5-methylphenyl)-4-(methylamino)butane-1,2-diol

1-(4-amino-3-chloro-5-methylphenyl)-4-(methylamino)butane-1,2-diol (PubChem CID 171890244) has the molecular formula C12H19ClN2O2 and a molecular weight of 258.75 g/mol. Its IUPAC name is 1-(4-amino-3-chloro-5-methylphenyl)-4-(methylamino)butane-1,2-diol.

Molecular Properties

Compound Name1-(4-amino-3-chloro-5-methylphenyl)-4-(methylamino)butane-1,2-diol
PubChem CID171890244
Molecular FormulaC12H19ClN2O2
Molecular Weight258.75 g/mol
Exact Mass258.11
IUPAC Name1-(4-amino-3-chloro-5-methylphenyl)-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1cc(C)c(N)c(Cl)c1
InChIInChI=1S/C12H19ClN2O2/c1-7-5-8(6-9(13)11(7)14)12(17)10(16)3-4-15-2/h5-6,10,12,15-17H,3-4,14H2,1-2H3
InChIKeyJIONZHFRVSEMQI-UHFFFAOYSA-N
XLogP1.23
TPSA78.51 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.75
LogP ≤ 51.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-diamino-5-methylphenyl)-4-(methylamino)butane-1,2-diol
CID 171890195
1-(4-fluoro-3,5-dimethylphenyl)-4-(methylamino)butane-1,2-diol
CID 171890049
4-(4-amino-3-chloro-5-methylphenyl)-3,4-dihydroxybutanoic acid
CID 171877702
1-(6-chloro-5-methyl-3-pyridinyl)-4-(methylamino)butane-1,2-diol
CID 171889916
1-(3-chloro-4-hydroxyphenyl)-4-(methylamino)butane-1,2-diol
CID 171889814
1-(4-chloro-3,5-difluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171890043
2-chloro-4-[1,2-dihydroxy-4-(methylamino)butyl]benzonitrile
CID 171890245
1-(4-amino-3,5-dimethylphenyl)-4-sulfanylbutane-1,2-diol
CID 171874142
1-(4-chloro-3-fluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171889797
1-[3-chloro-4-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890745
4-(methylamino)-1-(2,4,5-trichlorophenyl)butane-1,2-diol
CID 171890030
1-[4-chloro-3-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890117

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-chloro-5-methylphenyl)-4-(methylamino)butane-1,2-diol?
The IUPAC name of 1-(4-amino-3-chloro-5-methylphenyl)-4-(methylamino)butane-1,2-diol (CID 171890244) is 1-(4-amino-3-chloro-5-methylphenyl)-4-(methylamino)butane-1,2-diol.
What is the SMILES notation for 1-(4-amino-3-chloro-5-methylphenyl)-4-(methylamino)butane-1,2-diol?
The canonical SMILES for 1-(4-amino-3-chloro-5-methylphenyl)-4-(methylamino)butane-1,2-diol is CNCCC(O)C(O)c1cc(C)c(N)c(Cl)c1.
What is the InChIKey of 1-(4-amino-3-chloro-5-methylphenyl)-4-(methylamino)butane-1,2-diol?
The InChIKey is JIONZHFRVSEMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O2/c1-7-5-8(6-9(13)11(7)14)12(17)10(16)3-4-15-2/h5-6,10,12,15-17H,3-4,14H2,1-2H3.
What are the key properties of 1-(4-amino-3-chloro-5-methylphenyl)-4-(methylamino)butane-1,2-diol?
1-(4-amino-3-chloro-5-methylphenyl)-4-(methylamino)butane-1,2-diol has a molecular weight of 258.75 g/mol, XLogP of 1.23, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-chloro-5-methylphenyl)-4-(methylamino)butane-1,2-diol is sourced from PubChem (CID 171890244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).