(E)-4-[1-(4-methoxyphenyl)ethylamino]-3-methylbut-2-enoic acid

C14H19NO3 — CID 103256077

IUPAC(E)-4-[1-(4-methoxyphenyl)ethylamino]-3-methylbut-2-enoic acid
SMILESCOc1ccc(C(C)NC/C(C)=C/C(=O)O)cc1
InChIInChI=1S/C14H19NO3/c1-10(8-14(16)17)9-15-11(2)12-4-6-13(18-3)7-5-12/h4-8,11,15H,9H2,1-3H3,(H,16,17)/b10-8+
InChIKeyQWZJRQRCNMSZNW-CSKARUKUSA-N
MW249.31 g/mol
LogP2.38
Rot. Bonds6

About (E)-4-[1-(4-methoxyphenyl)ethylamino]-3-methylbut-2-enoic acid

(E)-4-[1-(4-methoxyphenyl)ethylamino]-3-methylbut-2-enoic acid (PubChem CID 103256077) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is (E)-4-[1-(4-methoxyphenyl)ethylamino]-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[1-(4-methoxyphenyl)ethylamino]-3-methylbut-2-enoic acid
PubChem CID103256077
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name(E)-4-[1-(4-methoxyphenyl)ethylamino]-3-methylbut-2-enoic acid
SMILESCOc1ccc(C(C)NC/C(C)=C/C(=O)O)cc1
InChIInChI=1S/C14H19NO3/c1-10(8-14(16)17)9-15-11(2)12-4-6-13(18-3)7-5-12/h4-8,11,15H,9H2,1-3H3,(H,16,17)/b10-8+
InChIKeyQWZJRQRCNMSZNW-CSKARUKUSA-N
XLogP2.38
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-chloro-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-methylprop-2-en-1-amine
CID 106437933
2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-N-methylacetamide
CID 81371329
N-[(1S)-1-(4-methoxyphenyl)ethyl]-2-methylprop-2-en-1-amine
CID 81371407
N-[(1R)-1-(4-methoxyphenyl)ethyl]-2-methylprop-2-en-1-amine
CID 81371487
2-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]-N-phenylacetamide
CID 81368463
3-[[(1S)-1-(4-methoxyphenyl)ethyl]amino]propanoic acid
CID 81371134
1-(4-methoxyphenyl)-2-(1-phenylethylamino)ethanone
CID 82104513
2-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]-N-(1-methoxypropan-2-yl)acetamide
CID 81371403
N-[1-(4-methoxyphenyl)ethyl]formamide
CID 3115584
3-[1-(4-methoxyphenyl)ethylamino]-2,2-dimethylpropanoic acid
CID 79623366
N-(2-methoxyethyl)-2-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]acetamide
CID 81371226
(E)-4-(4-methoxyphenoxy)-3-methylbut-2-enoic acid
CID 63775060

Frequently Asked Questions

What is the IUPAC name of (E)-4-[1-(4-methoxyphenyl)ethylamino]-3-methylbut-2-enoic acid?
The IUPAC name of (E)-4-[1-(4-methoxyphenyl)ethylamino]-3-methylbut-2-enoic acid (CID 103256077) is (E)-4-[1-(4-methoxyphenyl)ethylamino]-3-methylbut-2-enoic acid.
What is the SMILES notation for (E)-4-[1-(4-methoxyphenyl)ethylamino]-3-methylbut-2-enoic acid?
The canonical SMILES for (E)-4-[1-(4-methoxyphenyl)ethylamino]-3-methylbut-2-enoic acid is COc1ccc(C(C)NC/C(C)=C/C(=O)O)cc1.
What is the InChIKey of (E)-4-[1-(4-methoxyphenyl)ethylamino]-3-methylbut-2-enoic acid?
The InChIKey is QWZJRQRCNMSZNW-CSKARUKUSA-N. The full InChI is InChI=1S/C14H19NO3/c1-10(8-14(16)17)9-15-11(2)12-4-6-13(18-3)7-5-12/h4-8,11,15H,9H2,1-3H3,(H,16,17)/b10-8+.
What are the key properties of (E)-4-[1-(4-methoxyphenyl)ethylamino]-3-methylbut-2-enoic acid?
(E)-4-[1-(4-methoxyphenyl)ethylamino]-3-methylbut-2-enoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[1-(4-methoxyphenyl)ethylamino]-3-methylbut-2-enoic acid is sourced from PubChem (CID 103256077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).