(E)-3-[3-[2-[cyclopropyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid

C15H19NO3 — CID 109375428

IUPAC(E)-3-[3-[2-[cyclopropyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
SMILESCN(CCOc1cccc(/C=C/C(=O)O)c1)C1CC1
InChIInChI=1S/C15H19NO3/c1-16(13-6-7-13)9-10-19-14-4-2-3-12(11-14)5-8-15(17)18/h2-5,8,11,13H,6-7,9-10H2,1H3,(H,17,18)/b8-5+
InChIKeyJCDQMFRNUJYEBZ-VMPITWQZSA-N
MW261.32 g/mol
LogP2.26
Rot. Bonds7

About (E)-3-[3-[2-[cyclopropyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid

(E)-3-[3-[2-[cyclopropyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid (PubChem CID 109375428) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is (E)-3-[3-[2-[cyclopropyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-[2-[cyclopropyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
PubChem CID109375428
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name(E)-3-[3-[2-[cyclopropyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
SMILESCN(CCOc1cccc(/C=C/C(=O)O)c1)C1CC1
InChIInChI=1S/C15H19NO3/c1-16(13-6-7-13)9-10-19-14-4-2-3-12(11-14)5-8-15(17)18/h2-5,8,11,13H,6-7,9-10H2,1H3,(H,17,18)/b8-5+
InChIKeyJCDQMFRNUJYEBZ-VMPITWQZSA-N
XLogP2.26
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.26
H-Bond Donors ≤ 51
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-[3-[2-[ethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 94233033
3-[3-[2-[1-cyclopropylethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 76908202
(E)-3-[3-[2-(diethylamino)ethoxy]phenyl]prop-2-enoic acid
CID 42200566
3-[3-[2-[methyl(3-methylbutan-2-yl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 76908294
(E)-3-[3-[2-[2-ethoxyethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 81038271
3-(3-butoxyphenyl)prop-2-enoic acid
CID 54374126
3-[3-[2-[1-methoxypropan-2-yl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 76909405
(E)-3-[3-(3,3-dimethylbutoxy)phenyl]prop-2-enoic acid
CID 94208108
3-(3-tridecoxyphenyl)prop-2-enoic acid
CID 139730309
3-(3-hexoxyphenyl)prop-2-enoic acid
CID 70242583
(E)-3-[3-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]prop-2-enoic acid
CID 39102881
(E)-3-[3-[2-(cyclopropylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 29018379

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[2-[cyclopropyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-[2-[cyclopropyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid (CID 109375428) is (E)-3-[3-[2-[cyclopropyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-[2-[cyclopropyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-[2-[cyclopropyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid is CN(CCOc1cccc(/C=C/C(=O)O)c1)C1CC1.
What is the InChIKey of (E)-3-[3-[2-[cyclopropyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is JCDQMFRNUJYEBZ-VMPITWQZSA-N. The full InChI is InChI=1S/C15H19NO3/c1-16(13-6-7-13)9-10-19-14-4-2-3-12(11-14)5-8-15(17)18/h2-5,8,11,13H,6-7,9-10H2,1H3,(H,17,18)/b8-5+.
What are the key properties of (E)-3-[3-[2-[cyclopropyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid?
(E)-3-[3-[2-[cyclopropyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 261.32 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[2-[cyclopropyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 109375428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).