3-[4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]phenyl]prop-2-enoic acid

C16H22N2O2 — CID 79319739

IUPAC3-[4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]phenyl]prop-2-enoic acid
SMILESCN(CC1CCCN1C)c1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C16H22N2O2/c1-17-11-3-4-15(17)12-18(2)14-8-5-13(6-9-14)7-10-16(19)20/h5-10,15H,3-4,11-12H2,1-2H3,(H,19,20)
InChIKeyAQNXHZSEEHKLGV-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.31
Rot. Bonds5

About 3-[4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]phenyl]prop-2-enoic acid

3-[4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]phenyl]prop-2-enoic acid (PubChem CID 79319739) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 3-[4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]phenyl]prop-2-enoic acid
PubChem CID79319739
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name3-[4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]phenyl]prop-2-enoic acid
SMILESCN(CC1CCCN1C)c1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C16H22N2O2/c1-17-11-3-4-15(17)12-18(2)14-8-5-13(6-9-14)7-10-16(19)20/h5-10,15H,3-4,11-12H2,1-2H3,(H,19,20)
InChIKeyAQNXHZSEEHKLGV-UHFFFAOYSA-N
XLogP2.31
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]phenyl]prop-2-enoic acid
CID 76988500
3-[4-[methyl-[(2-methylcyclopropyl)methyl]amino]phenyl]prop-2-enoic acid
CID 77008830
N-methyl-N-[[(2S)-1-methylpiperidin-2-yl]methyl]aniline
CID 57253639
(1S)-1-[4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]phenyl]ethanol
CID 79318960
3-[2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]thiophen-3-yl]prop-2-enoic acid
CID 79315416
N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]-4-(trifluoromethyl)aniline
CID 175854724
N'-hydroxy-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]benzenecarboximidamide
CID 79314161
3-[4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]phenyl]prop-2-enoic acid
CID 77017034
2-amino-5-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]benzamide
CID 79313258
3-[4-[(1-ethylpiperidin-4-yl)-methylamino]phenyl]prop-2-enoic acid
CID 76912170
3-[4-(dimethylamino)phenyl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 90897952
3-[4-[bis(cyclopropylmethyl)amino]phenyl]prop-2-enoic acid
CID 77022676

Frequently Asked Questions

What is the IUPAC name of 3-[4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]phenyl]prop-2-enoic acid (CID 79319739) is 3-[4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]phenyl]prop-2-enoic acid is CN(CC1CCCN1C)c1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-[4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]phenyl]prop-2-enoic acid?
The InChIKey is AQNXHZSEEHKLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-17-11-3-4-15(17)12-18(2)14-8-5-13(6-9-14)7-10-16(19)20/h5-10,15H,3-4,11-12H2,1-2H3,(H,19,20).
What are the key properties of 3-[4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]phenyl]prop-2-enoic acid?
3-[4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]phenyl]prop-2-enoic acid has a molecular weight of 274.36 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 79319739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).