1,1-diamino-1-(3-chlorophenoxy)-2-[(3-chlorophenoxy)methyl]pentane-2,3-diol

C18H22Cl2N2O4 — CID 57233668

IUPAC1,1-diamino-1-(3-chlorophenoxy)-2-[(3-chlorophenoxy)methyl]pentane-2,3-diol
SMILESCCC(O)C(O)(COc1cccc(Cl)c1)C(N)(N)Oc1cccc(Cl)c1
InChIInChI=1S/C18H22Cl2N2O4/c1-2-16(23)17(24,11-25-14-7-3-5-12(19)9-14)18(21,22)26-15-8-4-6-13(20)10-15/h3-10,16,23-24H,2,11,21-22H2,1H3
InChIKeyDTYGNPVWKVPVTJ-UHFFFAOYSA-N
MW401.29 g/mol
LogP2.52
Rot. Bonds8

About 1,1-diamino-1-(3-chlorophenoxy)-2-[(3-chlorophenoxy)methyl]pentane-2,3-diol

1,1-diamino-1-(3-chlorophenoxy)-2-[(3-chlorophenoxy)methyl]pentane-2,3-diol (PubChem CID 57233668) has the molecular formula C18H22Cl2N2O4 and a molecular weight of 401.29 g/mol. Its IUPAC name is 1,1-diamino-1-(3-chlorophenoxy)-2-[(3-chlorophenoxy)methyl]pentane-2,3-diol.

Molecular Properties

Compound Name1,1-diamino-1-(3-chlorophenoxy)-2-[(3-chlorophenoxy)methyl]pentane-2,3-diol
PubChem CID57233668
Molecular FormulaC18H22Cl2N2O4
Molecular Weight401.29 g/mol
Exact Mass400.10
IUPAC Name1,1-diamino-1-(3-chlorophenoxy)-2-[(3-chlorophenoxy)methyl]pentane-2,3-diol
SMILESCCC(O)C(O)(COc1cccc(Cl)c1)C(N)(N)Oc1cccc(Cl)c1
InChIInChI=1S/C18H22Cl2N2O4/c1-2-16(23)17(24,11-25-14-7-3-5-12(19)9-14)18(21,22)26-15-8-4-6-13(20)10-15/h3-10,16,23-24H,2,11,21-22H2,1H3
InChIKeyDTYGNPVWKVPVTJ-UHFFFAOYSA-N
XLogP2.52
TPSA110.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.29
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(3-chlorophenoxy)-2-methyl-3-sulfanylpropan-2-ol
CID 20556082
1-chloro-3-(2-methylbutoxy)benzene
CID 64764370
1-(3-chlorophenoxy)pentan-2-ol
CID 105083098
2-[(3-chlorophenoxy)methyl]butan-1-amine
CID 117241903
1-(3-bromo-2,2-dimethylpropoxy)-3-chlorobenzene
CID 64995020
1-chloro-3-(2-phenylbutoxy)benzene
CID 70672799
1-(3-chlorophenoxy)-3-ethoxypropan-2-ol
CID 112555016
1-(3-chlorophenoxy)propan-2-amine;hydrochloride
CID 86262438
1-chloro-3-[(2-methylpropan-2-yl)oxy]benzene
CID 11298360
1-(3-chlorophenoxy)-3,3-dimethylbutan-2-amine
CID 105145912
2-(3-chlorophenoxy)-1-(3-ethoxyphenyl)ethanol
CID 105119515
1-chloro-3-(2-propan-2-yloxyethoxy)benzene
CID 60643608

Frequently Asked Questions

What is the IUPAC name of 1,1-diamino-1-(3-chlorophenoxy)-2-[(3-chlorophenoxy)methyl]pentane-2,3-diol?
The IUPAC name of 1,1-diamino-1-(3-chlorophenoxy)-2-[(3-chlorophenoxy)methyl]pentane-2,3-diol (CID 57233668) is 1,1-diamino-1-(3-chlorophenoxy)-2-[(3-chlorophenoxy)methyl]pentane-2,3-diol.
What is the SMILES notation for 1,1-diamino-1-(3-chlorophenoxy)-2-[(3-chlorophenoxy)methyl]pentane-2,3-diol?
The canonical SMILES for 1,1-diamino-1-(3-chlorophenoxy)-2-[(3-chlorophenoxy)methyl]pentane-2,3-diol is CCC(O)C(O)(COc1cccc(Cl)c1)C(N)(N)Oc1cccc(Cl)c1.
What is the InChIKey of 1,1-diamino-1-(3-chlorophenoxy)-2-[(3-chlorophenoxy)methyl]pentane-2,3-diol?
The InChIKey is DTYGNPVWKVPVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N2O4/c1-2-16(23)17(24,11-25-14-7-3-5-12(19)9-14)18(21,22)26-15-8-4-6-13(20)10-15/h3-10,16,23-24H,2,11,21-22H2,1H3.
What are the key properties of 1,1-diamino-1-(3-chlorophenoxy)-2-[(3-chlorophenoxy)methyl]pentane-2,3-diol?
1,1-diamino-1-(3-chlorophenoxy)-2-[(3-chlorophenoxy)methyl]pentane-2,3-diol has a molecular weight of 401.29 g/mol, XLogP of 2.52, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diamino-1-(3-chlorophenoxy)-2-[(3-chlorophenoxy)methyl]pentane-2,3-diol is sourced from PubChem (CID 57233668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).