4-(2-aminopropyl)benzene-1,2-diol;ethane

C11H19NO2 — CID 169229376

IUPAC4-(2-aminopropyl)benzene-1,2-diol;ethane
SMILESCC.CC(N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C9H13NO2.C2H6/c1-6(10)4-7-2-3-8(11)9(12)5-7;1-2/h2-3,5-6,11-12H,4,10H2,1H3;1-2H3
InChIKeyOEBANXUTOJWXDA-UHFFFAOYSA-N
MW197.28 g/mol
LogP2.01
Rot. Bonds2

About 4-(2-aminopropyl)benzene-1,2-diol;ethane

4-(2-aminopropyl)benzene-1,2-diol;ethane (PubChem CID 169229376) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 4-(2-aminopropyl)benzene-1,2-diol;ethane.

Molecular Properties

Compound Name4-(2-aminopropyl)benzene-1,2-diol;ethane
PubChem CID169229376
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name4-(2-aminopropyl)benzene-1,2-diol;ethane
SMILESCC.CC(N)Cc1ccc(O)c(O)c1
InChIInChI=1S/C9H13NO2.C2H6/c1-6(10)4-7-2-3-8(11)9(12)5-7;1-2/h2-3,5-6,11-12H,4,10H2,1H3;1-2H3
InChIKeyOEBANXUTOJWXDA-UHFFFAOYSA-N
XLogP2.01
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

4-[(3R)-2-amino-3-hydroxybutyl]benzene-1,2-diol
CID 163849778
5-[(2R)-2-aminopropyl]-2-(18F)fluoro(18F)phenol
CID 67474806
4-(2-amino-2-hydroxyethyl)benzene-1,2-diol;hydrobromide
CID 69301121
4-[2-(dimethylamino)propyl]benzene-1,2-diol;hydrobromide
CID 90672352
4-(2-amino-3-hydroxypropyl)benzene-1,2-diol;hydrochloride
CID 170891857
4-[(2S)-2-aminopropyl]-2-nitrophenol
CID 131031140
4-[3-[(3,4-dihydroxyphenyl)methyl]-2-ethylpentyl]benzene-1,2-diol
CID 159514166
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-N-(3-hydroxybutyl)propanamide
CID 64912248
(2R)-2-amino-3-(3,4-dihydroxyphenyl)propanamide
CID 14274714
[1-amino-2-(3,4-dihydroxyphenyl)ethyl]-trifluoroboranuide
CID 159192961
4-(3,4-dihydroxyphenyl)-3-methylbutan-2-one
CID 77410272
4-(2-aminopropyl)phenol;dihydrobromide
CID 23615767

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminopropyl)benzene-1,2-diol;ethane?
The IUPAC name of 4-(2-aminopropyl)benzene-1,2-diol;ethane (CID 169229376) is 4-(2-aminopropyl)benzene-1,2-diol;ethane.
What is the SMILES notation for 4-(2-aminopropyl)benzene-1,2-diol;ethane?
The canonical SMILES for 4-(2-aminopropyl)benzene-1,2-diol;ethane is CC.CC(N)Cc1ccc(O)c(O)c1.
What is the InChIKey of 4-(2-aminopropyl)benzene-1,2-diol;ethane?
The InChIKey is OEBANXUTOJWXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2.C2H6/c1-6(10)4-7-2-3-8(11)9(12)5-7;1-2/h2-3,5-6,11-12H,4,10H2,1H3;1-2H3.
What are the key properties of 4-(2-aminopropyl)benzene-1,2-diol;ethane?
4-(2-aminopropyl)benzene-1,2-diol;ethane has a molecular weight of 197.28 g/mol, XLogP of 2.01, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminopropyl)benzene-1,2-diol;ethane is sourced from PubChem (CID 169229376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).