3-aminoprop-1-en-2-ol;ethane;4-methylphenol

C12H21NO2 — CID 143947102

IUPAC3-aminoprop-1-en-2-ol;ethane;4-methylphenol
SMILESC=C(O)CN.CC.Cc1ccc(O)cc1
InChIInChI=1S/C7H8O.C3H7NO.C2H6/c1-6-2-4-7(8)5-3-6;1-3(5)2-4;1-2/h2-5,8H,1H3;5H,1-2,4H2;1-2H3
InChIKeyZPXRMGMZCKXKEW-UHFFFAOYSA-N
MW211.30 g/mol
LogP2.74
Rot. Bonds1

About 3-aminoprop-1-en-2-ol;ethane;4-methylphenol

3-aminoprop-1-en-2-ol;ethane;4-methylphenol (PubChem CID 143947102) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 3-aminoprop-1-en-2-ol;ethane;4-methylphenol.

Molecular Properties

Compound Name3-aminoprop-1-en-2-ol;ethane;4-methylphenol
PubChem CID143947102
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name3-aminoprop-1-en-2-ol;ethane;4-methylphenol
SMILESC=C(O)CN.CC.Cc1ccc(O)cc1
InChIInChI=1S/C7H8O.C3H7NO.C2H6/c1-6-2-4-7(8)5-3-6;1-3(5)2-4;1-2/h2-5,8H,1H3;5H,1-2,4H2;1-2H3
InChIKeyZPXRMGMZCKXKEW-UHFFFAOYSA-N
XLogP2.74
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

4-methylphenol
CID 70549076
ethane;4-(4-methylphenyl)phenol
CID 161379556
bis(4-methylphenol);tetrahydrochloride
CID 175346853
4-methylphenol;hydrate
CID 71777661
2-aminoacetic acid;ethane;1,4-xylene
CID 143195135
chromium;bis(4-methylphenol);chloride
CID 172752271
4-methylphenol;2-methylpropane
CID 91606636
boric acid;4-methylphenol
CID 67912006
ethane;formic acid;4-methylphenol
CID 143673297
ethane-1,2-diol;phenol;1,4-xylene
CID 67830905
4-methylphenol;prop-1-yne
CID 158792009
dichlorotungsten;tris(4-methylphenol);hydrate
CID 153466835

Frequently Asked Questions

What is the IUPAC name of 3-aminoprop-1-en-2-ol;ethane;4-methylphenol?
The IUPAC name of 3-aminoprop-1-en-2-ol;ethane;4-methylphenol (CID 143947102) is 3-aminoprop-1-en-2-ol;ethane;4-methylphenol.
What is the SMILES notation for 3-aminoprop-1-en-2-ol;ethane;4-methylphenol?
The canonical SMILES for 3-aminoprop-1-en-2-ol;ethane;4-methylphenol is C=C(O)CN.CC.Cc1ccc(O)cc1.
What is the InChIKey of 3-aminoprop-1-en-2-ol;ethane;4-methylphenol?
The InChIKey is ZPXRMGMZCKXKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O.C3H7NO.C2H6/c1-6-2-4-7(8)5-3-6;1-3(5)2-4;1-2/h2-5,8H,1H3;5H,1-2,4H2;1-2H3.
What are the key properties of 3-aminoprop-1-en-2-ol;ethane;4-methylphenol?
3-aminoprop-1-en-2-ol;ethane;4-methylphenol has a molecular weight of 211.30 g/mol, XLogP of 2.74, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminoprop-1-en-2-ol;ethane;4-methylphenol is sourced from PubChem (CID 143947102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).