1-(2,3-diamino-5-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;trihydrochloride

C13H26Cl3N3O2 — CID 70531936

IUPAC1-(2,3-diamino-5-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;trihydrochloride
SMILESCc1cc(N)c(N)c(OCC(O)CNC(C)C)c1.Cl.Cl.Cl
InChIInChI=1S/C13H23N3O2.3ClH/c1-8(2)16-6-10(17)7-18-12-5-9(3)4-11(14)13(12)15;;;/h4-5,8,10,16-17H,6-7,14-15H2,1-3H3;3*1H
InChIKeySGPUXGQLMIIIBQ-UHFFFAOYSA-N
MW362.73 g/mol
LogP2.16
Rot. Bonds6

About 1-(2,3-diamino-5-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;trihydrochloride

1-(2,3-diamino-5-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;trihydrochloride (PubChem CID 70531936) has the molecular formula C13H26Cl3N3O2 and a molecular weight of 362.73 g/mol. Its IUPAC name is 1-(2,3-diamino-5-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;trihydrochloride.

Molecular Properties

Compound Name1-(2,3-diamino-5-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;trihydrochloride
PubChem CID70531936
Molecular FormulaC13H26Cl3N3O2
Molecular Weight362.73 g/mol
Exact Mass361.11
IUPAC Name1-(2,3-diamino-5-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;trihydrochloride
SMILESCc1cc(N)c(N)c(OCC(O)CNC(C)C)c1.Cl.Cl.Cl
InChIInChI=1S/C13H23N3O2.3ClH/c1-8(2)16-6-10(17)7-18-12-5-9(3)4-11(14)13(12)15;;;/h4-5,8,10,16-17H,6-7,14-15H2,1-3H3;3*1H
InChIKeySGPUXGQLMIIIBQ-UHFFFAOYSA-N
XLogP2.16
TPSA93.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.73
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-diamino-5-methylphenoxy)-3-(2-phenoxyethylamino)propan-2-ol
CID 57317823
1-(4-amino-2-chlorophenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 154089676
1-(2-amino-5-methoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 154089660
1-(4-aminonaphthalen-1-yl)oxy-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 90672310
1-(2-tert-butyl-4-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 22419817
1-(5-methyl-2-methylsulfonylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 70614510
1-(2,4-dichlorophenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 2919059
1-(4-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;hydrochloride
CID 16812220
1-(4-amino-2-methoxyphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 154192524
1-(5-bromo-2-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 107283636
(2R)-1-(4-aminophenoxy)-3-(propan-2-ylamino)propan-2-ol
CID 91927663
1-[2-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]-4,6-dimethylphenyl]octan-1-one
CID 98126446

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-diamino-5-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;trihydrochloride?
The IUPAC name of 1-(2,3-diamino-5-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;trihydrochloride (CID 70531936) is 1-(2,3-diamino-5-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;trihydrochloride.
What is the SMILES notation for 1-(2,3-diamino-5-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;trihydrochloride?
The canonical SMILES for 1-(2,3-diamino-5-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;trihydrochloride is Cc1cc(N)c(N)c(OCC(O)CNC(C)C)c1.Cl.Cl.Cl.
What is the InChIKey of 1-(2,3-diamino-5-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;trihydrochloride?
The InChIKey is SGPUXGQLMIIIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2.3ClH/c1-8(2)16-6-10(17)7-18-12-5-9(3)4-11(14)13(12)15;;;/h4-5,8,10,16-17H,6-7,14-15H2,1-3H3;3*1H.
What are the key properties of 1-(2,3-diamino-5-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;trihydrochloride?
1-(2,3-diamino-5-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;trihydrochloride has a molecular weight of 362.73 g/mol, XLogP of 2.16, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-diamino-5-methylphenoxy)-3-(propan-2-ylamino)propan-2-ol;trihydrochloride is sourced from PubChem (CID 70531936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).