(2Z,4E)-3-[3-(aminomethyl)phenyl]hepta-2,4-diene-2,5-diol

C14H19NO2 — CID 139576281

IUPAC(2Z,4E)-3-[3-(aminomethyl)phenyl]hepta-2,4-diene-2,5-diol
SMILESCC/C(O)=C\C(=C(/C)O)c1cccc(CN)c1
InChIInChI=1S/C14H19NO2/c1-3-13(17)8-14(10(2)16)12-6-4-5-11(7-12)9-15/h4-8,16-17H,3,9,15H2,1-2H3/b13-8+,14-10-
InChIKeyLNJANULLVJXFCC-GVCYOOEQSA-N
MW233.31 g/mol
LogP3.29
Rot. Bonds4

About (2Z,4E)-3-[3-(aminomethyl)phenyl]hepta-2,4-diene-2,5-diol

(2Z,4E)-3-[3-(aminomethyl)phenyl]hepta-2,4-diene-2,5-diol (PubChem CID 139576281) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is (2Z,4E)-3-[3-(aminomethyl)phenyl]hepta-2,4-diene-2,5-diol.

Molecular Properties

Compound Name(2Z,4E)-3-[3-(aminomethyl)phenyl]hepta-2,4-diene-2,5-diol
PubChem CID139576281
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name(2Z,4E)-3-[3-(aminomethyl)phenyl]hepta-2,4-diene-2,5-diol
SMILESCC/C(O)=C\C(=C(/C)O)c1cccc(CN)c1
InChIInChI=1S/C14H19NO2/c1-3-13(17)8-14(10(2)16)12-6-4-5-11(7-12)9-15/h4-8,16-17H,3,9,15H2,1-2H3/b13-8+,14-10-
InChIKeyLNJANULLVJXFCC-GVCYOOEQSA-N
XLogP3.29
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-[(2E,4Z)-4-[3-(aminomethyl)phenyl]-5-hydroxyhexa-2,4-dien-2-yl]oxy-6-methylphenyl]acetate
CID 166942888
[3-[(3Z)-4-but-1-en-2-yloxypenta-1,3-dien-3-yl]phenyl]methanamine;ethane
CID 153350537
ethyl 3-(aminomethyl)benzoate
CID 15079215
1-phenylethanone;phenylmethanamine
CID 174700909
[3-(aminomethyl)phenyl]methanamine;boric acid
CID 175765748
3-(aminomethyl)-N-ethylbenzamide
CID 16777664
3-(aminomethyl)phenol;ethane;ethylbenzene
CID 144683707
(Z)-2-[3-(aminomethyl)phenyl]-3-methyliminoprop-1-en-1-amine
CID 170714570
3-(aminomethyl)-N-methylbenzamide;ethane
CID 143416429
[3-(aminomethyl)phenyl]methanamine;azane
CID 175725248
[3-(aminomethyl)phenyl]-(4-propylphenyl)methanone
CID 116917494
phenylmethanamine
CID 19864074

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-3-[3-(aminomethyl)phenyl]hepta-2,4-diene-2,5-diol?
The IUPAC name of (2Z,4E)-3-[3-(aminomethyl)phenyl]hepta-2,4-diene-2,5-diol (CID 139576281) is (2Z,4E)-3-[3-(aminomethyl)phenyl]hepta-2,4-diene-2,5-diol.
What is the SMILES notation for (2Z,4E)-3-[3-(aminomethyl)phenyl]hepta-2,4-diene-2,5-diol?
The canonical SMILES for (2Z,4E)-3-[3-(aminomethyl)phenyl]hepta-2,4-diene-2,5-diol is CC/C(O)=C\C(=C(/C)O)c1cccc(CN)c1.
What is the InChIKey of (2Z,4E)-3-[3-(aminomethyl)phenyl]hepta-2,4-diene-2,5-diol?
The InChIKey is LNJANULLVJXFCC-GVCYOOEQSA-N. The full InChI is InChI=1S/C14H19NO2/c1-3-13(17)8-14(10(2)16)12-6-4-5-11(7-12)9-15/h4-8,16-17H,3,9,15H2,1-2H3/b13-8+,14-10-.
What are the key properties of (2Z,4E)-3-[3-(aminomethyl)phenyl]hepta-2,4-diene-2,5-diol?
(2Z,4E)-3-[3-(aminomethyl)phenyl]hepta-2,4-diene-2,5-diol has a molecular weight of 233.31 g/mol, XLogP of 3.29, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-3-[3-(aminomethyl)phenyl]hepta-2,4-diene-2,5-diol is sourced from PubChem (CID 139576281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).