1-(4-amino-2-chloro-5-methylphenyl)butane-1,2,4-triol

C11H16ClNO3 — CID 171872317

IUPAC1-(4-amino-2-chloro-5-methylphenyl)butane-1,2,4-triol
SMILESCc1cc(C(O)C(O)CCO)c(Cl)cc1N
InChIInChI=1S/C11H16ClNO3/c1-6-4-7(8(12)5-9(6)13)11(16)10(15)2-3-14/h4-5,10-11,14-16H,2-3,13H2,1H3
InChIKeyUJTADARUIFPMND-UHFFFAOYSA-N
MW245.71 g/mol
LogP1.01
Rot. Bonds4

About 1-(4-amino-2-chloro-5-methylphenyl)butane-1,2,4-triol

1-(4-amino-2-chloro-5-methylphenyl)butane-1,2,4-triol (PubChem CID 171872317) has the molecular formula C11H16ClNO3 and a molecular weight of 245.71 g/mol. Its IUPAC name is 1-(4-amino-2-chloro-5-methylphenyl)butane-1,2,4-triol.

Molecular Properties

Compound Name1-(4-amino-2-chloro-5-methylphenyl)butane-1,2,4-triol
PubChem CID171872317
Molecular FormulaC11H16ClNO3
Molecular Weight245.71 g/mol
Exact Mass245.08
IUPAC Name1-(4-amino-2-chloro-5-methylphenyl)butane-1,2,4-triol
SMILESCc1cc(C(O)C(O)CCO)c(Cl)cc1N
InChIInChI=1S/C11H16ClNO3/c1-6-4-7(8(12)5-9(6)13)11(16)10(15)2-3-14/h4-5,10-11,14-16H,2-3,13H2,1H3
InChIKeyUJTADARUIFPMND-UHFFFAOYSA-N
XLogP1.01
TPSA86.71 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.71
LogP ≤ 51.01
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-(4-amino-2-chloro-5-methylphenyl)propane-1,2,3-triol
CID 170817875
1-(4-amino-2,5-dichlorophenyl)-4-chlorobutane-1,2-diol
CID 171893875
1-(2-amino-4-methylphenyl)butane-1,2,4-triol
CID 171872034
(1S,2R)-1-amino-1-(4-amino-2-chloro-5-methylphenyl)propan-2-ol
CID 131033842
1-(5,6-diamino-2-methyl-3-pyridinyl)butane-1,2,4-triol
CID 171872435
1-(2-amino-5-propan-2-ylphenyl)butane-1,2,4-triol
CID 171872717
1-(2,5-dimethylphenyl)butane-1,2,4-triol
CID 171871856
ethyl 4-(4-amino-2,5-dichlorophenyl)-3,4-dihydroxybutanoate
CID 171897457
methyl 2-amino-5-(4-amino-1,2-dihydroxybutyl)-4-chlorobenzoate
CID 171882423
1-(5-fluoro-2-methylphenyl)butane-1,2,4-triol
CID 171871828
1-(2-amino-5-nitrophenyl)butane-1,2,4-triol
CID 171872682
1-(3-chloro-5-fluoro-2-hydroxyphenyl)butane-1,2,4-triol
CID 171872255

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-2-chloro-5-methylphenyl)butane-1,2,4-triol?
The IUPAC name of 1-(4-amino-2-chloro-5-methylphenyl)butane-1,2,4-triol (CID 171872317) is 1-(4-amino-2-chloro-5-methylphenyl)butane-1,2,4-triol.
What is the SMILES notation for 1-(4-amino-2-chloro-5-methylphenyl)butane-1,2,4-triol?
The canonical SMILES for 1-(4-amino-2-chloro-5-methylphenyl)butane-1,2,4-triol is Cc1cc(C(O)C(O)CCO)c(Cl)cc1N.
What is the InChIKey of 1-(4-amino-2-chloro-5-methylphenyl)butane-1,2,4-triol?
The InChIKey is UJTADARUIFPMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO3/c1-6-4-7(8(12)5-9(6)13)11(16)10(15)2-3-14/h4-5,10-11,14-16H,2-3,13H2,1H3.
What are the key properties of 1-(4-amino-2-chloro-5-methylphenyl)butane-1,2,4-triol?
1-(4-amino-2-chloro-5-methylphenyl)butane-1,2,4-triol has a molecular weight of 245.71 g/mol, XLogP of 1.01, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-2-chloro-5-methylphenyl)butane-1,2,4-triol is sourced from PubChem (CID 171872317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).