4-[3-(aminomethyl)phenyl]but-2-enoic acid

C11H13NO2 — CID 174653226

IUPAC4-[3-(aminomethyl)phenyl]but-2-enoic acid
SMILESNCc1cccc(CC=CC(=O)O)c1
InChIInChI=1S/C11H13NO2/c12-8-10-5-1-3-9(7-10)4-2-6-11(13)14/h1-3,5-7H,4,8,12H2,(H,13,14)
InChIKeyYKGLBVIZUOIGPN-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.33
Rot. Bonds4

About 4-[3-(aminomethyl)phenyl]but-2-enoic acid

4-[3-(aminomethyl)phenyl]but-2-enoic acid (PubChem CID 174653226) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 4-[3-(aminomethyl)phenyl]but-2-enoic acid.

Molecular Properties

Compound Name4-[3-(aminomethyl)phenyl]but-2-enoic acid
PubChem CID174653226
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name4-[3-(aminomethyl)phenyl]but-2-enoic acid
SMILESNCc1cccc(CC=CC(=O)O)c1
InChIInChI=1S/C11H13NO2/c12-8-10-5-1-3-9(7-10)4-2-6-11(13)14/h1-3,5-7H,4,8,12H2,(H,13,14)
InChIKeyYKGLBVIZUOIGPN-UHFFFAOYSA-N
XLogP1.33
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-(3-phenoxyphenyl)but-2-enoic acid
CID 12054491
(E)-4-naphthalen-2-ylbut-2-enoic acid
CID 11789094
(E)-4-[3-(aminomethyl)anilino]-4-oxobut-2-enoic acid
CID 155104878
[3-(aminomethyl)phenyl]methanamine;azane
CID 175725248
phenylmethanamine;prop-2-enoic acid;hydrochloride
CID 174938765
[3-(aminomethyl)phenyl]methanamine;boric acid
CID 175765748
acetic acid;(3-chlorophenyl)methanamine
CID 174881740
3-[4-(aminomethyl)phenyl]prop-2-enoic acid;hydrochloride
CID 68848924
formaldehyde;phenylmethanamine;phosphorous acid
CID 161481054
(E)-5-(3-prop-2-ynylphenyl)pent-3-en-2-one
CID 59027012
phenylmethanamine
CID 19864074
3-[4-(aminomethyl)-2-hydroxyphenyl]prop-2-enoic acid
CID 118648523

Frequently Asked Questions

What is the IUPAC name of 4-[3-(aminomethyl)phenyl]but-2-enoic acid?
The IUPAC name of 4-[3-(aminomethyl)phenyl]but-2-enoic acid (CID 174653226) is 4-[3-(aminomethyl)phenyl]but-2-enoic acid.
What is the SMILES notation for 4-[3-(aminomethyl)phenyl]but-2-enoic acid?
The canonical SMILES for 4-[3-(aminomethyl)phenyl]but-2-enoic acid is NCc1cccc(CC=CC(=O)O)c1.
What is the InChIKey of 4-[3-(aminomethyl)phenyl]but-2-enoic acid?
The InChIKey is YKGLBVIZUOIGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c12-8-10-5-1-3-9(7-10)4-2-6-11(13)14/h1-3,5-7H,4,8,12H2,(H,13,14).
What are the key properties of 4-[3-(aminomethyl)phenyl]but-2-enoic acid?
4-[3-(aminomethyl)phenyl]but-2-enoic acid has a molecular weight of 191.23 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(aminomethyl)phenyl]but-2-enoic acid is sourced from PubChem (CID 174653226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).