4-[3,6-diamino-2-(3,4-dihydroxybutyl)phenyl]butane-1,2-diol

C14H24N2O4 — CID 141033218

IUPAC4-[3,6-diamino-2-(3,4-dihydroxybutyl)phenyl]butane-1,2-diol
SMILESNc1ccc(N)c(CCC(O)CO)c1CCC(O)CO
InChIInChI=1S/C14H24N2O4/c15-13-5-6-14(16)12(4-2-10(20)8-18)11(13)3-1-9(19)7-17/h5-6,9-10,17-20H,1-4,7-8,15-16H2
InChIKeyHFQFHYPLYWUFAE-UHFFFAOYSA-N
MW284.36 g/mol
LogP-0.58
Rot. Bonds8

About 4-[3,6-diamino-2-(3,4-dihydroxybutyl)phenyl]butane-1,2-diol

4-[3,6-diamino-2-(3,4-dihydroxybutyl)phenyl]butane-1,2-diol (PubChem CID 141033218) has the molecular formula C14H24N2O4 and a molecular weight of 284.36 g/mol. Its IUPAC name is 4-[3,6-diamino-2-(3,4-dihydroxybutyl)phenyl]butane-1,2-diol.

Molecular Properties

Compound Name4-[3,6-diamino-2-(3,4-dihydroxybutyl)phenyl]butane-1,2-diol
PubChem CID141033218
Molecular FormulaC14H24N2O4
Molecular Weight284.36 g/mol
Exact Mass284.17
IUPAC Name4-[3,6-diamino-2-(3,4-dihydroxybutyl)phenyl]butane-1,2-diol
SMILESNc1ccc(N)c(CCC(O)CO)c1CCC(O)CO
InChIInChI=1S/C14H24N2O4/c15-13-5-6-14(16)12(4-2-10(20)8-18)11(13)3-1-9(19)7-17/h5-6,9-10,17-20H,1-4,7-8,15-16H2
InChIKeyHFQFHYPLYWUFAE-UHFFFAOYSA-N
XLogP-0.58
TPSA132.96 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.36
LogP ≤ 5-0.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methoxynaphthalen-1-yl)butane-1,2-diol
CID 82185801
4-(5-chlorothiophen-2-yl)butane-1,2-diol
CID 83934930
4-(3,4-dimethylphenyl)butane-1,2-diol
CID 83927957
4-(1-benzofuran-2-yl)butane-1,2-diol
CID 102166190
4-[4-amino-N-(3,4-dihydroxybutyl)-3-methylsulfanylanilino]butane-1,2-diol
CID 59090215
(2R)-5-phenylpentane-1,2-diol
CID 102483629
3,6-diamino-2-(2-hydroxyethyl)phenol
CID 150408820
4-(4-prop-1-en-2-ylphenyl)butane-1,2-diol
CID 139983559
4-(2,4-dichlorophenyl)butane-1,2-diol
CID 57073476
3-[3,6-diamino-2-[[4-(dimethylamino)anilino]methyl]phenyl]propane-1,1-diol
CID 23440224
ethyl 3-[(3R)-3,4-dihydroxybutyl]-4-methylthiophene-2-carboxylate
CID 67661246
4-amino-2-(3,3-dihydroxypropyl)-3-ethylbenzaldehyde
CID 88612752

Frequently Asked Questions

What is the IUPAC name of 4-[3,6-diamino-2-(3,4-dihydroxybutyl)phenyl]butane-1,2-diol?
The IUPAC name of 4-[3,6-diamino-2-(3,4-dihydroxybutyl)phenyl]butane-1,2-diol (CID 141033218) is 4-[3,6-diamino-2-(3,4-dihydroxybutyl)phenyl]butane-1,2-diol.
What is the SMILES notation for 4-[3,6-diamino-2-(3,4-dihydroxybutyl)phenyl]butane-1,2-diol?
The canonical SMILES for 4-[3,6-diamino-2-(3,4-dihydroxybutyl)phenyl]butane-1,2-diol is Nc1ccc(N)c(CCC(O)CO)c1CCC(O)CO.
What is the InChIKey of 4-[3,6-diamino-2-(3,4-dihydroxybutyl)phenyl]butane-1,2-diol?
The InChIKey is HFQFHYPLYWUFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O4/c15-13-5-6-14(16)12(4-2-10(20)8-18)11(13)3-1-9(19)7-17/h5-6,9-10,17-20H,1-4,7-8,15-16H2.
What are the key properties of 4-[3,6-diamino-2-(3,4-dihydroxybutyl)phenyl]butane-1,2-diol?
4-[3,6-diamino-2-(3,4-dihydroxybutyl)phenyl]butane-1,2-diol has a molecular weight of 284.36 g/mol, XLogP of -0.58, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,6-diamino-2-(3,4-dihydroxybutyl)phenyl]butane-1,2-diol is sourced from PubChem (CID 141033218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).