3-[2,4-diamino-3-(3-hydroxypropoxy)phenoxy]propan-1-ol;hydrochloride

C12H21ClN2O4 — CID 19834651

IUPAC3-[2,4-diamino-3-(3-hydroxypropoxy)phenoxy]propan-1-ol;hydrochloride
SMILESCl.Nc1ccc(OCCCO)c(N)c1OCCCO
InChIInChI=1S/C12H20N2O4.ClH/c13-9-3-4-10(17-7-1-5-15)11(14)12(9)18-8-2-6-16;/h3-4,15-16H,1-2,5-8,13-14H2;1H
InChIKeyVPRYXKCALPMBHF-UHFFFAOYSA-N
MW292.76 g/mol
LogP0.80
Rot. Bonds8

About 3-[2,4-diamino-3-(3-hydroxypropoxy)phenoxy]propan-1-ol;hydrochloride

3-[2,4-diamino-3-(3-hydroxypropoxy)phenoxy]propan-1-ol;hydrochloride (PubChem CID 19834651) has the molecular formula C12H21ClN2O4 and a molecular weight of 292.76 g/mol. Its IUPAC name is 3-[2,4-diamino-3-(3-hydroxypropoxy)phenoxy]propan-1-ol;hydrochloride.

Molecular Properties

Compound Name3-[2,4-diamino-3-(3-hydroxypropoxy)phenoxy]propan-1-ol;hydrochloride
PubChem CID19834651
Molecular FormulaC12H21ClN2O4
Molecular Weight292.76 g/mol
Exact Mass292.12
IUPAC Name3-[2,4-diamino-3-(3-hydroxypropoxy)phenoxy]propan-1-ol;hydrochloride
SMILESCl.Nc1ccc(OCCCO)c(N)c1OCCCO
InChIInChI=1S/C12H20N2O4.ClH/c13-9-3-4-10(17-7-1-5-15)11(14)12(9)18-8-2-6-16;/h3-4,15-16H,1-2,5-8,13-14H2;1H
InChIKeyVPRYXKCALPMBHF-UHFFFAOYSA-N
XLogP0.80
TPSA110.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.76
LogP ≤ 50.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(4-aminonaphthalen-1-yl)oxyhexan-1-ol
CID 107702017
6-(5-aminoquinolin-8-yl)oxyhexan-1-ol
CID 107702002
2-amino-3-(3-hydroxypropoxy)phenol
CID 114764312
3-[(7-amino-2,1,3-benzoxadiazol-4-yl)oxy]propan-1-ol
CID 43518767
3-(2-amino-4-methylphenoxy)propan-1-ol
CID 43349600
2-[4-amino-2-(2-hydroxyethoxy)-3-methylphenoxy]ethanol
CID 146405993
4-[2,3-bis(4-hydroxybutoxy)phenoxy]butan-1-ol
CID 135239341
3-[2,5-diamino-4-(2-hydroxyethoxy)phenoxy]propan-1-ol
CID 143578451
1-[2,4-diamino-3-(2-hydroxypropoxy)phenoxy]propan-2-ol
CID 19834644
4-(2-amino-4-fluorophenoxy)butan-1-ol
CID 62369836
3-amino-2-(6-hydroxyhexoxy)benzamide
CID 114011440
4-amino-3-(3-hydroxypropoxy)benzamide
CID 63356843

Frequently Asked Questions

What is the IUPAC name of 3-[2,4-diamino-3-(3-hydroxypropoxy)phenoxy]propan-1-ol;hydrochloride?
The IUPAC name of 3-[2,4-diamino-3-(3-hydroxypropoxy)phenoxy]propan-1-ol;hydrochloride (CID 19834651) is 3-[2,4-diamino-3-(3-hydroxypropoxy)phenoxy]propan-1-ol;hydrochloride.
What is the SMILES notation for 3-[2,4-diamino-3-(3-hydroxypropoxy)phenoxy]propan-1-ol;hydrochloride?
The canonical SMILES for 3-[2,4-diamino-3-(3-hydroxypropoxy)phenoxy]propan-1-ol;hydrochloride is Cl.Nc1ccc(OCCCO)c(N)c1OCCCO.
What is the InChIKey of 3-[2,4-diamino-3-(3-hydroxypropoxy)phenoxy]propan-1-ol;hydrochloride?
The InChIKey is VPRYXKCALPMBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4.ClH/c13-9-3-4-10(17-7-1-5-15)11(14)12(9)18-8-2-6-16;/h3-4,15-16H,1-2,5-8,13-14H2;1H.
What are the key properties of 3-[2,4-diamino-3-(3-hydroxypropoxy)phenoxy]propan-1-ol;hydrochloride?
3-[2,4-diamino-3-(3-hydroxypropoxy)phenoxy]propan-1-ol;hydrochloride has a molecular weight of 292.76 g/mol, XLogP of 0.80, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,4-diamino-3-(3-hydroxypropoxy)phenoxy]propan-1-ol;hydrochloride is sourced from PubChem (CID 19834651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).