ethyl (E)-3-[4-amino-3-(1-methoxypropyl)phenyl]prop-2-enoate

C15H21NO3 — CID 70184605

IUPACethyl (E)-3-[4-amino-3-(1-methoxypropyl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(N)c(C(CC)OC)c1
InChIInChI=1S/C15H21NO3/c1-4-14(18-3)12-10-11(6-8-13(12)16)7-9-15(17)19-5-2/h6-10,14H,4-5,16H2,1-3H3/b9-7+
InChIKeyUXFOUAURLGBXSW-VQHVLOKHSA-N
MW263.34 g/mol
LogP2.94
Rot. Bonds6

About ethyl (E)-3-[4-amino-3-(1-methoxypropyl)phenyl]prop-2-enoate

ethyl (E)-3-[4-amino-3-(1-methoxypropyl)phenyl]prop-2-enoate (PubChem CID 70184605) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is ethyl (E)-3-[4-amino-3-(1-methoxypropyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-amino-3-(1-methoxypropyl)phenyl]prop-2-enoate
PubChem CID70184605
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Nameethyl (E)-3-[4-amino-3-(1-methoxypropyl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(N)c(C(CC)OC)c1
InChIInChI=1S/C15H21NO3/c1-4-14(18-3)12-10-11(6-8-13(12)16)7-9-15(17)19-5-2/h6-10,14H,4-5,16H2,1-3H3/b9-7+
InChIKeyUXFOUAURLGBXSW-VQHVLOKHSA-N
XLogP2.94
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

ethyl 3-(3,4-diaminophenyl)prop-2-enoate
CID 169480115
ethyl 3-[3-amino-4-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 2749811
methyl 2-amino-5-(3-ethoxy-3-oxoprop-1-enyl)benzoate
CID 169480837
ethyl (E)-3-(4-amino-3-propylphenyl)prop-2-enoate
CID 70185361
ethyl (E)-3-[3-[5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl]-4-methoxyphenyl]prop-2-enoate
CID 23242190
ethyl 3-(3-hydroxy-4-methylphenyl)prop-2-enoate
CID 169480077
ethyl (Z)-3-(3-bromophenyl)prop-2-enoate
CID 124561754
methyl 5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-[4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-methoxycarbonylphenyl]benzoate
CID 10528197
ethyl 3-(6-hydroxynaphthalen-2-yl)prop-2-enoate
CID 131876701
ethyl (E)-3-(2-amino-4-pyridinyl)prop-2-enoate
CID 68688040
ethyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 5373781
4-(3-ethoxy-3-oxoprop-1-enyl)-2-methoxybenzoic acid
CID 169480785

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-amino-3-(1-methoxypropyl)phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-amino-3-(1-methoxypropyl)phenyl]prop-2-enoate (CID 70184605) is ethyl (E)-3-[4-amino-3-(1-methoxypropyl)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-amino-3-(1-methoxypropyl)phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-amino-3-(1-methoxypropyl)phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(N)c(C(CC)OC)c1.
What is the InChIKey of ethyl (E)-3-[4-amino-3-(1-methoxypropyl)phenyl]prop-2-enoate?
The InChIKey is UXFOUAURLGBXSW-VQHVLOKHSA-N. The full InChI is InChI=1S/C15H21NO3/c1-4-14(18-3)12-10-11(6-8-13(12)16)7-9-15(17)19-5-2/h6-10,14H,4-5,16H2,1-3H3/b9-7+.
What are the key properties of ethyl (E)-3-[4-amino-3-(1-methoxypropyl)phenyl]prop-2-enoate?
ethyl (E)-3-[4-amino-3-(1-methoxypropyl)phenyl]prop-2-enoate has a molecular weight of 263.34 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-amino-3-(1-methoxypropyl)phenyl]prop-2-enoate is sourced from PubChem (CID 70184605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).