1-[4-amino-N-(1-hydroxyprop-2-enyl)anilino]prop-2-en-1-ol

C12H16N2O2 — CID 70591204

IUPAC1-[4-amino-N-(1-hydroxyprop-2-enyl)anilino]prop-2-en-1-ol
SMILESC=CC(O)N(c1ccc(N)cc1)C(O)C=C
InChIInChI=1S/C12H16N2O2/c1-3-11(15)14(12(16)4-2)10-7-5-9(13)6-8-10/h3-8,11-12,15-16H,1-2,13H2
InChIKeyBMWXWKXEGTXVEX-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.08
Rot. Bonds5

About 1-[4-amino-N-(1-hydroxyprop-2-enyl)anilino]prop-2-en-1-ol

1-[4-amino-N-(1-hydroxyprop-2-enyl)anilino]prop-2-en-1-ol (PubChem CID 70591204) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 1-[4-amino-N-(1-hydroxyprop-2-enyl)anilino]prop-2-en-1-ol.

Molecular Properties

Compound Name1-[4-amino-N-(1-hydroxyprop-2-enyl)anilino]prop-2-en-1-ol
PubChem CID70591204
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name1-[4-amino-N-(1-hydroxyprop-2-enyl)anilino]prop-2-en-1-ol
SMILESC=CC(O)N(c1ccc(N)cc1)C(O)C=C
InChIInChI=1S/C12H16N2O2/c1-3-11(15)14(12(16)4-2)10-7-5-9(13)6-8-10/h3-8,11-12,15-16H,1-2,13H2
InChIKeyBMWXWKXEGTXVEX-UHFFFAOYSA-N
XLogP1.08
TPSA69.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[N-(1-hydroxyprop-2-enyl)-4-methylanilino]prop-2-en-1-ol
CID 66614232
4-[1-(4-aminophenyl)prop-2-enyl]aniline
CID 57031806
4-N-[4-[4-(4-amino-N-(4-aminophenyl)anilino)-N-[4-[4-(4-amino-N-(4-aminophenyl)anilino)-N-[4-(4-amino-N-(4-aminophenyl)anilino)phenyl]anilino]phenyl]anilino]phenyl]-4-N-(4-aminophenyl)benzene-1,4-diamine
CID 163509117
4-ethenylaniline;hydroiodide
CID 175384899
4-N,4-N-dipropylbenzene-1,4-diamine
CID 10219779
dimethylazanium;4-N,4-N-di(propan-2-yl)benzene-1,4-diamine;(E)-pent-2-en-3-amine
CID 142382697
3-(4-aminophenyl)pent-4-en-2-one
CID 70534596
4-N-[(3E,5E)-6-aminohepta-1,3,5-trien-3-yl]-4-N-(4-aminophenyl)benzene-1,4-diamine
CID 129089444
2-(4-amino-N-propylanilino)-N-ethylpropanamide
CID 63233950
1-(4-aminophenyl)-3-ethyl-1-propylurea
CID 63234160
2-(4-amino-N-propylanilino)propanamide
CID 63233906
benzene-1,4-diamine;methane
CID 158825195

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-N-(1-hydroxyprop-2-enyl)anilino]prop-2-en-1-ol?
The IUPAC name of 1-[4-amino-N-(1-hydroxyprop-2-enyl)anilino]prop-2-en-1-ol (CID 70591204) is 1-[4-amino-N-(1-hydroxyprop-2-enyl)anilino]prop-2-en-1-ol.
What is the SMILES notation for 1-[4-amino-N-(1-hydroxyprop-2-enyl)anilino]prop-2-en-1-ol?
The canonical SMILES for 1-[4-amino-N-(1-hydroxyprop-2-enyl)anilino]prop-2-en-1-ol is C=CC(O)N(c1ccc(N)cc1)C(O)C=C.
What is the InChIKey of 1-[4-amino-N-(1-hydroxyprop-2-enyl)anilino]prop-2-en-1-ol?
The InChIKey is BMWXWKXEGTXVEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-3-11(15)14(12(16)4-2)10-7-5-9(13)6-8-10/h3-8,11-12,15-16H,1-2,13H2.
What are the key properties of 1-[4-amino-N-(1-hydroxyprop-2-enyl)anilino]prop-2-en-1-ol?
1-[4-amino-N-(1-hydroxyprop-2-enyl)anilino]prop-2-en-1-ol has a molecular weight of 220.27 g/mol, XLogP of 1.08, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-N-(1-hydroxyprop-2-enyl)anilino]prop-2-en-1-ol is sourced from PubChem (CID 70591204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).