butyl (E)-3-[2-[(dimethylamino)methyl]phenyl]prop-2-enoate

C16H23NO2 — CID 102087784

IUPACbutyl (E)-3-[2-[(dimethylamino)methyl]phenyl]prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1ccccc1CN(C)C
InChIInChI=1S/C16H23NO2/c1-4-5-12-19-16(18)11-10-14-8-6-7-9-15(14)13-17(2)3/h6-11H,4-5,12-13H2,1-3H3/b11-10+
InChIKeyFBUBCGPKLSYNJC-ZHACJKMWSA-N
MW261.37 g/mol
LogP3.10
Rot. Bonds7

About butyl (E)-3-[2-[(dimethylamino)methyl]phenyl]prop-2-enoate

butyl (E)-3-[2-[(dimethylamino)methyl]phenyl]prop-2-enoate (PubChem CID 102087784) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is butyl (E)-3-[2-[(dimethylamino)methyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namebutyl (E)-3-[2-[(dimethylamino)methyl]phenyl]prop-2-enoate
PubChem CID102087784
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Namebutyl (E)-3-[2-[(dimethylamino)methyl]phenyl]prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1ccccc1CN(C)C
InChIInChI=1S/C16H23NO2/c1-4-5-12-19-16(18)11-10-14-8-6-7-9-15(14)13-17(2)3/h6-11H,4-5,12-13H2,1-3H3/b11-10+
InChIKeyFBUBCGPKLSYNJC-ZHACJKMWSA-N
XLogP3.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.10
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of butyl (E)-3-[2-[(dimethylamino)methyl]phenyl]prop-2-enoate?
The IUPAC name of butyl (E)-3-[2-[(dimethylamino)methyl]phenyl]prop-2-enoate (CID 102087784) is butyl (E)-3-[2-[(dimethylamino)methyl]phenyl]prop-2-enoate.
What is the SMILES notation for butyl (E)-3-[2-[(dimethylamino)methyl]phenyl]prop-2-enoate?
The canonical SMILES for butyl (E)-3-[2-[(dimethylamino)methyl]phenyl]prop-2-enoate is CCCCOC(=O)/C=C/c1ccccc1CN(C)C.
What is the InChIKey of butyl (E)-3-[2-[(dimethylamino)methyl]phenyl]prop-2-enoate?
The InChIKey is FBUBCGPKLSYNJC-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H23NO2/c1-4-5-12-19-16(18)11-10-14-8-6-7-9-15(14)13-17(2)3/h6-11H,4-5,12-13H2,1-3H3/b11-10+.
What are the key properties of butyl (E)-3-[2-[(dimethylamino)methyl]phenyl]prop-2-enoate?
butyl (E)-3-[2-[(dimethylamino)methyl]phenyl]prop-2-enoate has a molecular weight of 261.37 g/mol, XLogP of 3.10, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-3-[2-[(dimethylamino)methyl]phenyl]prop-2-enoate is sourced from PubChem (CID 102087784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).