methyl (E)-3-[3-(aminomethyl)phenyl]prop-2-enoate;hydrochloride

C11H14ClNO2 — CID 66927514

IUPACmethyl (E)-3-[3-(aminomethyl)phenyl]prop-2-enoate;hydrochloride
SMILESCOC(=O)/C=C/c1cccc(CN)c1.Cl
InChIInChI=1S/C11H13NO2.ClH/c1-14-11(13)6-5-9-3-2-4-10(7-9)8-12;/h2-7H,8,12H2,1H3;1H/b6-5+;
InChIKeyBOYIXKQPDGWYDJ-IPZCTEOASA-N
MW227.69 g/mol
LogP1.75
Rot. Bonds3

About methyl (E)-3-[3-(aminomethyl)phenyl]prop-2-enoate;hydrochloride

methyl (E)-3-[3-(aminomethyl)phenyl]prop-2-enoate;hydrochloride (PubChem CID 66927514) has the molecular formula C11H14ClNO2 and a molecular weight of 227.69 g/mol. Its IUPAC name is methyl (E)-3-[3-(aminomethyl)phenyl]prop-2-enoate;hydrochloride.

Molecular Properties

Compound Namemethyl (E)-3-[3-(aminomethyl)phenyl]prop-2-enoate;hydrochloride
PubChem CID66927514
Molecular FormulaC11H14ClNO2
Molecular Weight227.69 g/mol
Exact Mass227.07
IUPAC Namemethyl (E)-3-[3-(aminomethyl)phenyl]prop-2-enoate;hydrochloride
SMILESCOC(=O)/C=C/c1cccc(CN)c1.Cl
InChIInChI=1S/C11H13NO2.ClH/c1-14-11(13)6-5-9-3-2-4-10(7-9)8-12;/h2-7H,8,12H2,1H3;1H/b6-5+;
InChIKeyBOYIXKQPDGWYDJ-IPZCTEOASA-N
XLogP1.75
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-3-(3-ethylphenyl)prop-2-enoate
CID 97305033
methyl 3-[3-(hydroxymethyl)phenyl]prop-2-enoate
CID 68585193
methyl 3-(3-propylphenyl)prop-2-enoate
CID 139892628
ethane;methyl (E)-3-(3-aminophenyl)prop-2-enoate
CID 144922211
methyl 3-[3-(2-methylprop-1-enyl)phenyl]prop-2-enoate
CID 139611465
methyl (2E,4E)-5-(3-ethylphenyl)penta-2,4-dienoate
CID 127264099
methyl 3-(3-sulfanylphenyl)prop-2-enoate
CID 169478627
methyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 1482751
3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzenediazonium
CID 46909770
ethyl 3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzoate
CID 101233550
methyl (E)-3-[3-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-2-enoate
CID 20738477
N-[3-[3-(aminomethyl)phenyl]prop-2-enyl]acetamide
CID 169465154

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-(aminomethyl)phenyl]prop-2-enoate;hydrochloride?
The IUPAC name of methyl (E)-3-[3-(aminomethyl)phenyl]prop-2-enoate;hydrochloride (CID 66927514) is methyl (E)-3-[3-(aminomethyl)phenyl]prop-2-enoate;hydrochloride.
What is the SMILES notation for methyl (E)-3-[3-(aminomethyl)phenyl]prop-2-enoate;hydrochloride?
The canonical SMILES for methyl (E)-3-[3-(aminomethyl)phenyl]prop-2-enoate;hydrochloride is COC(=O)/C=C/c1cccc(CN)c1.Cl.
What is the InChIKey of methyl (E)-3-[3-(aminomethyl)phenyl]prop-2-enoate;hydrochloride?
The InChIKey is BOYIXKQPDGWYDJ-IPZCTEOASA-N. The full InChI is InChI=1S/C11H13NO2.ClH/c1-14-11(13)6-5-9-3-2-4-10(7-9)8-12;/h2-7H,8,12H2,1H3;1H/b6-5+;.
What are the key properties of methyl (E)-3-[3-(aminomethyl)phenyl]prop-2-enoate;hydrochloride?
methyl (E)-3-[3-(aminomethyl)phenyl]prop-2-enoate;hydrochloride has a molecular weight of 227.69 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-(aminomethyl)phenyl]prop-2-enoate;hydrochloride is sourced from PubChem (CID 66927514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).