2-[4-(dimethylamino)phenyl]ethyl (Z)-3-aminobut-2-enoate

C14H20N2O2 — CID 102015941

IUPAC2-[4-(dimethylamino)phenyl]ethyl (Z)-3-aminobut-2-enoate
SMILESC/C(N)=C/C(=O)OCCc1ccc(N(C)C)cc1
InChIInChI=1S/C14H20N2O2/c1-11(15)10-14(17)18-9-8-12-4-6-13(7-5-12)16(2)3/h4-7,10H,8-9,15H2,1-3H3/b11-10-
InChIKeyQOCYCJOHDDKZQV-KHPPLWFESA-N
MW248.33 g/mol
LogP1.70
Rot. Bonds5

About 2-[4-(dimethylamino)phenyl]ethyl (Z)-3-aminobut-2-enoate

2-[4-(dimethylamino)phenyl]ethyl (Z)-3-aminobut-2-enoate (PubChem CID 102015941) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]ethyl (Z)-3-aminobut-2-enoate.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]ethyl (Z)-3-aminobut-2-enoate
PubChem CID102015941
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name2-[4-(dimethylamino)phenyl]ethyl (Z)-3-aminobut-2-enoate
SMILESC/C(N)=C/C(=O)OCCc1ccc(N(C)C)cc1
InChIInChI=1S/C14H20N2O2/c1-11(15)10-14(17)18-9-8-12-4-6-13(7-5-12)16(2)3/h4-7,10H,8-9,15H2,1-3H3/b11-10-
InChIKeyQOCYCJOHDDKZQV-KHPPLWFESA-N
XLogP1.70
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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2-(4-acetamidophenoxy)ethyl (Z)-3-aminobut-2-enoate
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4-[2-[4-(dimethylamino)phenyl]ethoxy]benzoic acid
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CID 22374556

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]ethyl (Z)-3-aminobut-2-enoate?
The IUPAC name of 2-[4-(dimethylamino)phenyl]ethyl (Z)-3-aminobut-2-enoate (CID 102015941) is 2-[4-(dimethylamino)phenyl]ethyl (Z)-3-aminobut-2-enoate.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]ethyl (Z)-3-aminobut-2-enoate?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]ethyl (Z)-3-aminobut-2-enoate is C/C(N)=C/C(=O)OCCc1ccc(N(C)C)cc1.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]ethyl (Z)-3-aminobut-2-enoate?
The InChIKey is QOCYCJOHDDKZQV-KHPPLWFESA-N. The full InChI is InChI=1S/C14H20N2O2/c1-11(15)10-14(17)18-9-8-12-4-6-13(7-5-12)16(2)3/h4-7,10H,8-9,15H2,1-3H3/b11-10-.
What are the key properties of 2-[4-(dimethylamino)phenyl]ethyl (Z)-3-aminobut-2-enoate?
2-[4-(dimethylamino)phenyl]ethyl (Z)-3-aminobut-2-enoate has a molecular weight of 248.33 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]ethyl (Z)-3-aminobut-2-enoate is sourced from PubChem (CID 102015941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).