4-amino-1-(4-amino-2-chlorophenyl)butane-1,2-diol

C10H15ClN2O2 — CID 171880949

IUPAC4-amino-1-(4-amino-2-chlorophenyl)butane-1,2-diol
SMILESNCCC(O)C(O)c1ccc(N)cc1Cl
InChIInChI=1S/C10H15ClN2O2/c11-8-5-6(13)1-2-7(8)10(15)9(14)3-4-12/h1-2,5,9-10,14-15H,3-4,12-13H2
InChIKeyHCFUPOIUQLLGAF-UHFFFAOYSA-N
MW230.69 g/mol
LogP0.67
Rot. Bonds4

About 4-amino-1-(4-amino-2-chlorophenyl)butane-1,2-diol

4-amino-1-(4-amino-2-chlorophenyl)butane-1,2-diol (PubChem CID 171880949) has the molecular formula C10H15ClN2O2 and a molecular weight of 230.69 g/mol. Its IUPAC name is 4-amino-1-(4-amino-2-chlorophenyl)butane-1,2-diol.

Molecular Properties

Compound Name4-amino-1-(4-amino-2-chlorophenyl)butane-1,2-diol
PubChem CID171880949
Molecular FormulaC10H15ClN2O2
Molecular Weight230.69 g/mol
Exact Mass230.08
IUPAC Name4-amino-1-(4-amino-2-chlorophenyl)butane-1,2-diol
SMILESNCCC(O)C(O)c1ccc(N)cc1Cl
InChIInChI=1S/C10H15ClN2O2/c11-8-5-6(13)1-2-7(8)10(15)9(14)3-4-12/h1-2,5,9-10,14-15H,3-4,12-13H2
InChIKeyHCFUPOIUQLLGAF-UHFFFAOYSA-N
XLogP0.67
TPSA92.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.69
LogP ≤ 50.67
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

4-amino-1-(2,4-dichlorophenyl)butane-1,2-diol
CID 171880819
(1R)-1-(4-amino-2-chlorophenyl)-2,2-dichloroethanol
CID 2317253
4-amino-1-[4-amino-2-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171881913
(R)-(4-amino-2-chlorophenyl)-(4-chlorophenyl)methanol
CID 27260955
3-(4-amino-1,2-dihydroxybutyl)-4-chlorobenzoic acid
CID 171881520
(2R)-1-(2,4-dichlorophenyl)hexane-1,2-diol
CID 147495518
3-amino-1-(4-bromo-2-chlorophenyl)propane-1,2-diol
CID 170829088
1-(4-amino-2-chlorophenyl)octan-1-ol
CID 112736197
4-amino-1-(2-chloro-4-fluoro-3-methylphenyl)butane-1,2-diol
CID 171881103
methyl 2-amino-5-(4-amino-1,2-dihydroxybutyl)-4-chlorobenzoate
CID 171882423
1-(5-amino-2-chlorophenyl)-3-chloropropane-1,2-diol
CID 171861726
4-amino-1-(3-amino-5-chlorophenyl)butane-1,2-diol
CID 171880952

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(4-amino-2-chlorophenyl)butane-1,2-diol?
The IUPAC name of 4-amino-1-(4-amino-2-chlorophenyl)butane-1,2-diol (CID 171880949) is 4-amino-1-(4-amino-2-chlorophenyl)butane-1,2-diol.
What is the SMILES notation for 4-amino-1-(4-amino-2-chlorophenyl)butane-1,2-diol?
The canonical SMILES for 4-amino-1-(4-amino-2-chlorophenyl)butane-1,2-diol is NCCC(O)C(O)c1ccc(N)cc1Cl.
What is the InChIKey of 4-amino-1-(4-amino-2-chlorophenyl)butane-1,2-diol?
The InChIKey is HCFUPOIUQLLGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN2O2/c11-8-5-6(13)1-2-7(8)10(15)9(14)3-4-12/h1-2,5,9-10,14-15H,3-4,12-13H2.
What are the key properties of 4-amino-1-(4-amino-2-chlorophenyl)butane-1,2-diol?
4-amino-1-(4-amino-2-chlorophenyl)butane-1,2-diol has a molecular weight of 230.69 g/mol, XLogP of 0.67, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(4-amino-2-chlorophenyl)butane-1,2-diol is sourced from PubChem (CID 171880949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).