ethyl (E)-4-[(4-propan-2-ylphenyl)methylamino]but-2-enoate

C16H23NO2 — CID 80547417

IUPACethyl (E)-4-[(4-propan-2-ylphenyl)methylamino]but-2-enoate
SMILESCCOC(=O)/C=C/CNCc1ccc(C(C)C)cc1
InChIInChI=1S/C16H23NO2/c1-4-19-16(18)6-5-11-17-12-14-7-9-15(10-8-14)13(2)3/h5-10,13,17H,4,11-12H2,1-3H3/b6-5+
InChIKeyIWBKYZQPBNROFM-AATRIKPKSA-N
MW261.36 g/mol
LogP3.02
Rot. Bonds7

About ethyl (E)-4-[(4-propan-2-ylphenyl)methylamino]but-2-enoate

ethyl (E)-4-[(4-propan-2-ylphenyl)methylamino]but-2-enoate (PubChem CID 80547417) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is ethyl (E)-4-[(4-propan-2-ylphenyl)methylamino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(4-propan-2-ylphenyl)methylamino]but-2-enoate
PubChem CID80547417
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Nameethyl (E)-4-[(4-propan-2-ylphenyl)methylamino]but-2-enoate
SMILESCCOC(=O)/C=C/CNCc1ccc(C(C)C)cc1
InChIInChI=1S/C16H23NO2/c1-4-19-16(18)6-5-11-17-12-14-7-9-15(10-8-14)13(2)3/h5-10,13,17H,4,11-12H2,1-3H3/b6-5+
InChIKeyIWBKYZQPBNROFM-AATRIKPKSA-N
XLogP3.02
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-4-[(4-chlorophenyl)methylamino]but-2-enoate
CID 80546546
ethyl (E)-4-[(4-nitrophenyl)methylamino]but-2-enoate
CID 80547911
ethyl (E)-4-[[3-(hydroxymethyl)phenyl]methylamino]but-2-enoate
CID 107230720
ethyl (E)-4-[2-(4-chlorophenyl)ethylamino]but-2-enoate
CID 80547563
ethyl (E)-4-[1-(4-fluorophenyl)ethylamino]but-2-enoate
CID 80547628
ethyl (E)-4-[(2-bromophenyl)methylamino]but-2-enoate
CID 80547624
N-[(4-propan-2-ylphenyl)methyl]ethanamine;hydrochloride
CID 17331855
ethyl (E)-4-[(2,5-difluorophenyl)methylamino]but-2-enoate
CID 80548202
4-[[(4-propan-2-ylphenyl)methylamino]methyl]benzamide
CID 60658050
ethyl (E)-4-[[(1S)-1-(3-chlorophenyl)ethyl]amino]but-2-enoate
CID 81372508
ethyl (E)-3-[4-[(4-propan-2-ylbenzoyl)amino]phenyl]prop-2-enoate
CID 27901978
ethyl (E)-4-[[(1R)-1-(3-chlorophenyl)ethyl]amino]but-2-enoate
CID 81372247

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[(4-propan-2-ylphenyl)methylamino]but-2-enoate?
The IUPAC name of ethyl (E)-4-[(4-propan-2-ylphenyl)methylamino]but-2-enoate (CID 80547417) is ethyl (E)-4-[(4-propan-2-ylphenyl)methylamino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(4-propan-2-ylphenyl)methylamino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[(4-propan-2-ylphenyl)methylamino]but-2-enoate is CCOC(=O)/C=C/CNCc1ccc(C(C)C)cc1.
What is the InChIKey of ethyl (E)-4-[(4-propan-2-ylphenyl)methylamino]but-2-enoate?
The InChIKey is IWBKYZQPBNROFM-AATRIKPKSA-N. The full InChI is InChI=1S/C16H23NO2/c1-4-19-16(18)6-5-11-17-12-14-7-9-15(10-8-14)13(2)3/h5-10,13,17H,4,11-12H2,1-3H3/b6-5+.
What are the key properties of ethyl (E)-4-[(4-propan-2-ylphenyl)methylamino]but-2-enoate?
ethyl (E)-4-[(4-propan-2-ylphenyl)methylamino]but-2-enoate has a molecular weight of 261.36 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(4-propan-2-ylphenyl)methylamino]but-2-enoate is sourced from PubChem (CID 80547417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).