(E)-3-[4-[[2-cyanopropyl(methyl)amino]methyl]phenyl]prop-2-enoic acid

C15H18N2O2 — CID 54992370

IUPAC(E)-3-[4-[[2-cyanopropyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCC(C#N)CN(C)Cc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C15H18N2O2/c1-12(9-16)10-17(2)11-14-5-3-13(4-6-14)7-8-15(18)19/h3-8,12H,10-11H2,1-2H3,(H,18,19)/b8-7+
InChIKeyXBQGYBZKIGGIEP-BQYQJAHWSA-N
MW258.32 g/mol
LogP2.38
Rot. Bonds6

About (E)-3-[4-[[2-cyanopropyl(methyl)amino]methyl]phenyl]prop-2-enoic acid

(E)-3-[4-[[2-cyanopropyl(methyl)amino]methyl]phenyl]prop-2-enoic acid (PubChem CID 54992370) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is (E)-3-[4-[[2-cyanopropyl(methyl)amino]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[2-cyanopropyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
PubChem CID54992370
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name(E)-3-[4-[[2-cyanopropyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCC(C#N)CN(C)Cc1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C15H18N2O2/c1-12(9-16)10-17(2)11-14-5-3-13(4-6-14)7-8-15(18)19/h3-8,12H,10-11H2,1-2H3,(H,18,19)/b8-7+
InChIKeyXBQGYBZKIGGIEP-BQYQJAHWSA-N
XLogP2.38
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.38
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

3-[5-[[2-cyanopropyl(methyl)amino]methyl]-2-methoxyphenyl]prop-2-enoic acid
CID 76910828
(E)-3-[4-[(dimethylamino)methyl]phenyl]prop-2-enoic acid
CID 24950316
(E)-3-[4-[[methyl-[2-(methylamino)-2-oxoethyl]amino]methyl]phenyl]prop-2-enoic acid
CID 109375467
(E)-3-[4-[[(2-amino-2-oxoethyl)-methylamino]methyl]phenyl]prop-2-enoic acid
CID 94233067
2-[4-[[2-cyanopropyl(methyl)amino]methyl]phenyl]acetohydrazide
CID 105351827
3-[(4-chlorophenyl)methyl-methylamino]-2-methylpropanenitrile
CID 60648042
3-[4-[[methyl(propan-2-ylsulfonyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76906223
3-[4-[[methyl(methylsulfonyl)amino]methyl]phenyl]prop-2-enoic acid
CID 54971818
3-[[4-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]-2-methylpropanenitrile
CID 54991877
3-[4-[[methyl(pyridin-3-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76909164
3-[4-[[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76912189
3-[4-[[furan-2-ylmethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76908318

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[2-cyanopropyl(methyl)amino]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[2-cyanopropyl(methyl)amino]methyl]phenyl]prop-2-enoic acid (CID 54992370) is (E)-3-[4-[[2-cyanopropyl(methyl)amino]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[2-cyanopropyl(methyl)amino]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[2-cyanopropyl(methyl)amino]methyl]phenyl]prop-2-enoic acid is CC(C#N)CN(C)Cc1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[[2-cyanopropyl(methyl)amino]methyl]phenyl]prop-2-enoic acid?
The InChIKey is XBQGYBZKIGGIEP-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-12(9-16)10-17(2)11-14-5-3-13(4-6-14)7-8-15(18)19/h3-8,12H,10-11H2,1-2H3,(H,18,19)/b8-7+.
What are the key properties of (E)-3-[4-[[2-cyanopropyl(methyl)amino]methyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[[2-cyanopropyl(methyl)amino]methyl]phenyl]prop-2-enoic acid has a molecular weight of 258.32 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[2-cyanopropyl(methyl)amino]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 54992370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).