3-amino-1-[4-chloro-3-(chloromethyl)phenyl]propane-1,2-diol

C10H13Cl2NO2 — CID 170827885

IUPAC3-amino-1-[4-chloro-3-(chloromethyl)phenyl]propane-1,2-diol
SMILESNCC(O)C(O)c1ccc(Cl)c(CCl)c1
InChIInChI=1S/C10H13Cl2NO2/c11-4-7-3-6(1-2-8(7)12)10(15)9(14)5-13/h1-3,9-10,14-15H,4-5,13H2
InChIKeyNZUSWKFZJSYOGE-UHFFFAOYSA-N
MW250.12 g/mol
LogP1.43
Rot. Bonds4

About 3-amino-1-[4-chloro-3-(chloromethyl)phenyl]propane-1,2-diol

3-amino-1-[4-chloro-3-(chloromethyl)phenyl]propane-1,2-diol (PubChem CID 170827885) has the molecular formula C10H13Cl2NO2 and a molecular weight of 250.12 g/mol. Its IUPAC name is 3-amino-1-[4-chloro-3-(chloromethyl)phenyl]propane-1,2-diol.

Molecular Properties

Compound Name3-amino-1-[4-chloro-3-(chloromethyl)phenyl]propane-1,2-diol
PubChem CID170827885
Molecular FormulaC10H13Cl2NO2
Molecular Weight250.12 g/mol
Exact Mass249.03
IUPAC Name3-amino-1-[4-chloro-3-(chloromethyl)phenyl]propane-1,2-diol
SMILESNCC(O)C(O)c1ccc(Cl)c(CCl)c1
InChIInChI=1S/C10H13Cl2NO2/c11-4-7-3-6(1-2-8(7)12)10(15)9(14)5-13/h1-3,9-10,14-15H,4-5,13H2
InChIKeyNZUSWKFZJSYOGE-UHFFFAOYSA-N
XLogP1.43
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.12
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-azido-1-[4-chloro-3-(chloromethyl)phenyl]propane-1,2-diol
CID 170825863
3-[4-chloro-3-(chloromethyl)phenyl]-2,3-dihydroxypropanoic acid
CID 170823809
3-chloro-1-[4-chloro-3-(hydroxymethyl)phenyl]propane-1,2-diol
CID 171861934
3-amino-1-(3-chloro-4-methylphenyl)propane-1,2-diol
CID 170827605
2-[2-chloro-5-(4-chloro-1,2-dihydroxybutyl)phenyl]acetic acid
CID 171894337
benzyl N-[3-[4-chloro-3-(chloromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171855763
3-amino-1-(6-chloro-3-pyridinyl)propane-1,2-diol
CID 170827531
4-[4-chloro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutanenitrile
CID 171900866
3-amino-1-(2-chloroquinolin-6-yl)propane-1,2-diol
CID 170828786
4-amino-1-(3-bromo-4-chlorophenyl)butane-1,2-diol
CID 171882344
1-[4-chloro-3-(hydroxymethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890117
(2R)-1-(3,4-dichlorophenyl)butane-1,2-diol
CID 140978275

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-chloro-3-(chloromethyl)phenyl]propane-1,2-diol?
The IUPAC name of 3-amino-1-[4-chloro-3-(chloromethyl)phenyl]propane-1,2-diol (CID 170827885) is 3-amino-1-[4-chloro-3-(chloromethyl)phenyl]propane-1,2-diol.
What is the SMILES notation for 3-amino-1-[4-chloro-3-(chloromethyl)phenyl]propane-1,2-diol?
The canonical SMILES for 3-amino-1-[4-chloro-3-(chloromethyl)phenyl]propane-1,2-diol is NCC(O)C(O)c1ccc(Cl)c(CCl)c1.
What is the InChIKey of 3-amino-1-[4-chloro-3-(chloromethyl)phenyl]propane-1,2-diol?
The InChIKey is NZUSWKFZJSYOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Cl2NO2/c11-4-7-3-6(1-2-8(7)12)10(15)9(14)5-13/h1-3,9-10,14-15H,4-5,13H2.
What are the key properties of 3-amino-1-[4-chloro-3-(chloromethyl)phenyl]propane-1,2-diol?
3-amino-1-[4-chloro-3-(chloromethyl)phenyl]propane-1,2-diol has a molecular weight of 250.12 g/mol, XLogP of 1.43, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-chloro-3-(chloromethyl)phenyl]propane-1,2-diol is sourced from PubChem (CID 170827885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).