3-[4-(aminomethyl)phenyl]prop-2-enoic acid;hydrochloride

C10H12ClNO2 — CID 68848924

IUPAC3-[4-(aminomethyl)phenyl]prop-2-enoic acid;hydrochloride
SMILESCl.NCc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C10H11NO2.ClH/c11-7-9-3-1-8(2-4-9)5-6-10(12)13;/h1-6H,7,11H2,(H,12,13);1H
InChIKeyVNUQVMNSUDBGRJ-UHFFFAOYSA-N
MW213.66 g/mol
LogP1.66
Rot. Bonds3

About 3-[4-(aminomethyl)phenyl]prop-2-enoic acid;hydrochloride

3-[4-(aminomethyl)phenyl]prop-2-enoic acid;hydrochloride (PubChem CID 68848924) has the molecular formula C10H12ClNO2 and a molecular weight of 213.66 g/mol. Its IUPAC name is 3-[4-(aminomethyl)phenyl]prop-2-enoic acid;hydrochloride.

Molecular Properties

Compound Name3-[4-(aminomethyl)phenyl]prop-2-enoic acid;hydrochloride
PubChem CID68848924
Molecular FormulaC10H12ClNO2
Molecular Weight213.66 g/mol
Exact Mass213.06
IUPAC Name3-[4-(aminomethyl)phenyl]prop-2-enoic acid;hydrochloride
SMILESCl.NCc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C10H11NO2.ClH/c11-7-9-3-1-8(2-4-9)5-6-10(12)13;/h1-6H,7,11H2,(H,12,13);1H
InChIKeyVNUQVMNSUDBGRJ-UHFFFAOYSA-N
XLogP1.66
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.66
LogP ≤ 51.66
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)-3-[4-(3-aminoprop-1-enyl)phenyl]prop-2-enoic acid
CID 169464031
3-[4-(6-aminohexyl)phenyl]prop-2-enoic acid
CID 175282584
ethane-1,2-diamine;(E)-3-phenylprop-2-enoic acid
CID 141192681
(E)-3-[4-(4-aminobut-1-enyl)phenyl]prop-2-enoic acid
CID 170487446
(E)-3-[4-(3-amino-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid
CID 169482234
(E)-3-[4-[(dimethylamino)methyl]phenyl]prop-2-enoic acid
CID 24950316
(Z)-3-[4-(methylaminomethyl)phenyl]prop-2-enoic acid
CID 146750094
(E)-3-[4-(diethylaminomethyl)phenyl]prop-2-enoic acid;hydrochloride
CID 71692542
(E)-3-[4-(2-pyridin-4-ylethyl)phenyl]prop-2-enoic acid
CID 21254775
(E)-3-(4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)(1,2,3-13C3)prop-2-enoic acid
CID 175665468
[4-(2-iodoethenyl)phenyl]methanamine
CID 174758565
(Z)-3-phenylprop-2-enoic acid
CID 5372954

Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)phenyl]prop-2-enoic acid;hydrochloride?
The IUPAC name of 3-[4-(aminomethyl)phenyl]prop-2-enoic acid;hydrochloride (CID 68848924) is 3-[4-(aminomethyl)phenyl]prop-2-enoic acid;hydrochloride.
What is the SMILES notation for 3-[4-(aminomethyl)phenyl]prop-2-enoic acid;hydrochloride?
The canonical SMILES for 3-[4-(aminomethyl)phenyl]prop-2-enoic acid;hydrochloride is Cl.NCc1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-[4-(aminomethyl)phenyl]prop-2-enoic acid;hydrochloride?
The InChIKey is VNUQVMNSUDBGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2.ClH/c11-7-9-3-1-8(2-4-9)5-6-10(12)13;/h1-6H,7,11H2,(H,12,13);1H.
What are the key properties of 3-[4-(aminomethyl)phenyl]prop-2-enoic acid;hydrochloride?
3-[4-(aminomethyl)phenyl]prop-2-enoic acid;hydrochloride has a molecular weight of 213.66 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)phenyl]prop-2-enoic acid;hydrochloride is sourced from PubChem (CID 68848924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).