ethane;methyl (E)-3-(3-aminophenyl)prop-2-enoate

C12H17NO2 — CID 144922211

IUPACethane;methyl (E)-3-(3-aminophenyl)prop-2-enoate
SMILESCC.COC(=O)/C=C/c1cccc(N)c1
InChIInChI=1S/C10H11NO2.C2H6/c1-13-10(12)6-5-8-3-2-4-9(11)7-8;1-2/h2-7H,11H2,1H3;1-2H3/b6-5+;
InChIKeyAHRJCCOGBIHYGE-IPZCTEOASA-N
MW207.27 g/mol
LogP2.48
Rot. Bonds2

About ethane;methyl (E)-3-(3-aminophenyl)prop-2-enoate

ethane;methyl (E)-3-(3-aminophenyl)prop-2-enoate (PubChem CID 144922211) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is ethane;methyl (E)-3-(3-aminophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethane;methyl (E)-3-(3-aminophenyl)prop-2-enoate
PubChem CID144922211
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Nameethane;methyl (E)-3-(3-aminophenyl)prop-2-enoate
SMILESCC.COC(=O)/C=C/c1cccc(N)c1
InChIInChI=1S/C10H11NO2.C2H6/c1-13-10(12)6-5-8-3-2-4-9(11)7-8;1-2/h2-7H,11H2,1H3;1-2H3/b6-5+;
InChIKeyAHRJCCOGBIHYGE-IPZCTEOASA-N
XLogP2.48
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-3-methoxy-3-oxoprop-1-enyl]benzenediazonium
CID 46909770
dichlorotin;methane;methyl (E)-3-(3-aminophenyl)prop-2-enoate;methyl (E)-3-(3-nitrophenyl)prop-2-enoate
CID 159181390
methyl 3-[3-(2-methylprop-1-enyl)phenyl]prop-2-enoate
CID 139611465
1-iodo-3-nitrobenzene;methyl (E)-3-(3-aminophenyl)prop-2-enoate;methyl (E)-3-(3-nitrophenyl)prop-2-enoate
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methyl (E)-3-(3-bromophenyl)prop-2-enoate
CID 1482751
methyl 3-(3-sulfanylphenyl)prop-2-enoate
CID 169478627
methyl (E)-3-[3-(aminomethyl)phenyl]prop-2-enoate;hydrochloride
CID 66927514
4-methylpentan-2-yl (E)-3-(3-aminophenyl)prop-2-enoate
CID 113290477
methyl (E)-3-(3-carbonochloridoylphenyl)prop-2-enoate
CID 12046535
methyl 3-[3-(hydroxymethyl)phenyl]prop-2-enoate
CID 68585193
methyl (Z)-3-(3-ethylphenyl)prop-2-enoate
CID 97305033
(E)-3-(3-aminophenyl)-N-ethylprop-2-enamide
CID 39238221

Frequently Asked Questions

What is the IUPAC name of ethane;methyl (E)-3-(3-aminophenyl)prop-2-enoate?
The IUPAC name of ethane;methyl (E)-3-(3-aminophenyl)prop-2-enoate (CID 144922211) is ethane;methyl (E)-3-(3-aminophenyl)prop-2-enoate.
What is the SMILES notation for ethane;methyl (E)-3-(3-aminophenyl)prop-2-enoate?
The canonical SMILES for ethane;methyl (E)-3-(3-aminophenyl)prop-2-enoate is CC.COC(=O)/C=C/c1cccc(N)c1.
What is the InChIKey of ethane;methyl (E)-3-(3-aminophenyl)prop-2-enoate?
The InChIKey is AHRJCCOGBIHYGE-IPZCTEOASA-N. The full InChI is InChI=1S/C10H11NO2.C2H6/c1-13-10(12)6-5-8-3-2-4-9(11)7-8;1-2/h2-7H,11H2,1H3;1-2H3/b6-5+;.
What are the key properties of ethane;methyl (E)-3-(3-aminophenyl)prop-2-enoate?
ethane;methyl (E)-3-(3-aminophenyl)prop-2-enoate has a molecular weight of 207.27 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl (E)-3-(3-aminophenyl)prop-2-enoate is sourced from PubChem (CID 144922211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).