phenylmethanamine;prop-2-enoic acid;hydrochloride

C10H14ClNO2 — CID 174938765

IUPACphenylmethanamine;prop-2-enoic acid;hydrochloride
SMILESC=CC(=O)O.Cl.NCc1ccccc1
InChIInChI=1S/C7H9N.C3H4O2.ClH/c8-6-7-4-2-1-3-5-7;1-2-3(4)5;/h1-5H,6,8H2;2H,1H2,(H,4,5);1H
InChIKeyVSGULQJXRKTDBE-UHFFFAOYSA-N
MW215.68 g/mol
LogP1.82
Rot. Bonds2

About phenylmethanamine;prop-2-enoic acid;hydrochloride

phenylmethanamine;prop-2-enoic acid;hydrochloride (PubChem CID 174938765) has the molecular formula C10H14ClNO2 and a molecular weight of 215.68 g/mol. Its IUPAC name is phenylmethanamine;prop-2-enoic acid;hydrochloride.

Molecular Properties

Compound Namephenylmethanamine;prop-2-enoic acid;hydrochloride
PubChem CID174938765
Molecular FormulaC10H14ClNO2
Molecular Weight215.68 g/mol
Exact Mass215.07
IUPAC Namephenylmethanamine;prop-2-enoic acid;hydrochloride
SMILESC=CC(=O)O.Cl.NCc1ccccc1
InChIInChI=1S/C7H9N.C3H4O2.ClH/c8-6-7-4-2-1-3-5-7;1-2-3(4)5;/h1-5H,6,8H2;2H,1H2,(H,4,5);1H
InChIKeyVSGULQJXRKTDBE-UHFFFAOYSA-N
XLogP1.82
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.68
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze phenylmethanamine;prop-2-enoic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(dimethylamino)ethyl prop-2-enoate;phenylmethanamine;hydrochloride
CID 174580927
benzyl-λ2-stannane;tris(prop-2-enoic acid)
CID 173132649
CID 174688914
CID 174688914
phenylmethanamine
CID 19864074
benzyl hydrogen carbonate;prop-2-enoic acid
CID 68849942
formaldehyde;phenylmethanamine;phosphorous acid
CID 161481054
phenylmethanamine;trihydrobromide
CID 175177372
phenylmethanamine;dodecahydrobromide
CID 175510511
phenylmethanamine;titanium(2+)
CID 21287655
sodium phenylmethanamine
CID 172793696
carbon dioxide;phenylmethanamine
CID 123245363
1-phenylethanone;phenylmethanamine
CID 174700909

Frequently Asked Questions

What is the IUPAC name of phenylmethanamine;prop-2-enoic acid;hydrochloride?
The IUPAC name of phenylmethanamine;prop-2-enoic acid;hydrochloride (CID 174938765) is phenylmethanamine;prop-2-enoic acid;hydrochloride.
What is the SMILES notation for phenylmethanamine;prop-2-enoic acid;hydrochloride?
The canonical SMILES for phenylmethanamine;prop-2-enoic acid;hydrochloride is C=CC(=O)O.Cl.NCc1ccccc1.
What is the InChIKey of phenylmethanamine;prop-2-enoic acid;hydrochloride?
The InChIKey is VSGULQJXRKTDBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N.C3H4O2.ClH/c8-6-7-4-2-1-3-5-7;1-2-3(4)5;/h1-5H,6,8H2;2H,1H2,(H,4,5);1H.
What are the key properties of phenylmethanamine;prop-2-enoic acid;hydrochloride?
phenylmethanamine;prop-2-enoic acid;hydrochloride has a molecular weight of 215.68 g/mol, XLogP of 1.82, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenylmethanamine;prop-2-enoic acid;hydrochloride is sourced from PubChem (CID 174938765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).