4-amino-1-(3-amino-5-chlorophenyl)butane-1,2-diol

C10H15ClN2O2 — CID 171880952

IUPAC4-amino-1-(3-amino-5-chlorophenyl)butane-1,2-diol
SMILESNCCC(O)C(O)c1cc(N)cc(Cl)c1
InChIInChI=1S/C10H15ClN2O2/c11-7-3-6(4-8(13)5-7)10(15)9(14)1-2-12/h3-5,9-10,14-15H,1-2,12-13H2
InChIKeyZKMQNRILYJMZFV-UHFFFAOYSA-N
MW230.69 g/mol
LogP0.67
Rot. Bonds4

About 4-amino-1-(3-amino-5-chlorophenyl)butane-1,2-diol

4-amino-1-(3-amino-5-chlorophenyl)butane-1,2-diol (PubChem CID 171880952) has the molecular formula C10H15ClN2O2 and a molecular weight of 230.69 g/mol. Its IUPAC name is 4-amino-1-(3-amino-5-chlorophenyl)butane-1,2-diol.

Molecular Properties

Compound Name4-amino-1-(3-amino-5-chlorophenyl)butane-1,2-diol
PubChem CID171880952
Molecular FormulaC10H15ClN2O2
Molecular Weight230.69 g/mol
Exact Mass230.08
IUPAC Name4-amino-1-(3-amino-5-chlorophenyl)butane-1,2-diol
SMILESNCCC(O)C(O)c1cc(N)cc(Cl)c1
InChIInChI=1S/C10H15ClN2O2/c11-7-3-6(4-8(13)5-7)10(15)9(14)1-2-12/h3-5,9-10,14-15H,1-2,12-13H2
InChIKeyZKMQNRILYJMZFV-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

1-(3-amino-5-chlorophenyl)-4-sulfanylbutane-1,2-diol
CID 171873787
S-[4-(3-amino-5-chlorophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171875579
1-(3-chloro-5-hydroxyphenyl)butane-1,2,4-triol
CID 171871896
4-amino-1-(4-amino-2,6-difluorophenyl)butane-1,2-diol
CID 171881338
4-amino-1-(3-bromo-4-chlorophenyl)butane-1,2-diol
CID 171882344
4-amino-1-(2,4-dichlorophenyl)butane-1,2-diol
CID 171880819
4-amino-1-(4-amino-3-hydroxyphenyl)butane-1,2-diol
CID 171881025
1-(3-chloro-5-hydroxyphenyl)-4-sulfanylbutane-1,2-diol
CID 171873688
4-amino-1-(6-chloro-3-pyridinyl)butane-1,2-diol
CID 171880722
4-amino-1-(4-amino-2-chlorophenyl)butane-1,2-diol
CID 171880949
4-(4-amino-1,2-dihydroxybutyl)-2-chlorobenzonitrile
CID 171881285
5-(4-amino-1,2-dihydroxybutyl)-2-chlorobenzoic acid
CID 171881516

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(3-amino-5-chlorophenyl)butane-1,2-diol?
The IUPAC name of 4-amino-1-(3-amino-5-chlorophenyl)butane-1,2-diol (CID 171880952) is 4-amino-1-(3-amino-5-chlorophenyl)butane-1,2-diol.
What is the SMILES notation for 4-amino-1-(3-amino-5-chlorophenyl)butane-1,2-diol?
The canonical SMILES for 4-amino-1-(3-amino-5-chlorophenyl)butane-1,2-diol is NCCC(O)C(O)c1cc(N)cc(Cl)c1.
What is the InChIKey of 4-amino-1-(3-amino-5-chlorophenyl)butane-1,2-diol?
The InChIKey is ZKMQNRILYJMZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN2O2/c11-7-3-6(4-8(13)5-7)10(15)9(14)1-2-12/h3-5,9-10,14-15H,1-2,12-13H2.
What are the key properties of 4-amino-1-(3-amino-5-chlorophenyl)butane-1,2-diol?
4-amino-1-(3-amino-5-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-(3-amino-5-chlorophenyl)butane-1,2-diol is sourced from PubChem (CID 171880952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).