3-[4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]phenyl]prop-2-enoic acid

C18H23NO2 — CID 77017034

IUPAC3-[4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]phenyl]prop-2-enoic acid
SMILESCN(CC1CC2CCC1C2)c1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C18H23NO2/c1-19(12-16-11-14-2-6-15(16)10-14)17-7-3-13(4-8-17)5-9-18(20)21/h3-5,7-9,14-16H,2,6,10-12H2,1H3,(H,20,21)
InChIKeyLQSIWTXHLFWGGI-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.66
Rot. Bonds5

About 3-[4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]phenyl]prop-2-enoic acid

3-[4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]phenyl]prop-2-enoic acid (PubChem CID 77017034) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 3-[4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]phenyl]prop-2-enoic acid
PubChem CID77017034
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name3-[4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]phenyl]prop-2-enoic acid
SMILESCN(CC1CC2CCC1C2)c1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C18H23NO2/c1-19(12-16-11-14-2-6-15(16)10-14)17-7-3-13(4-8-17)5-9-18(20)21/h3-5,7-9,14-16H,2,6,10-12H2,1H3,(H,20,21)
InChIKeyLQSIWTXHLFWGGI-UHFFFAOYSA-N
XLogP3.66
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[(2-methylcyclopropyl)methyl]amino]phenyl]prop-2-enoic acid
CID 77008830
3-[4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]phenyl]prop-2-enoic acid
CID 76988500
3-[4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]phenyl]prop-2-enoic acid
CID 79319739
4-(2-aminopropyl)-N-(2-bicyclo[2.2.1]heptanylmethyl)-N-methylaniline
CID 63794333
2-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-5-methylbenzoic acid
CID 63682509
3-[4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-chlorophenyl]prop-2-enoic acid
CID 79563440
3-[4-(2-bicyclo[2.2.1]heptanylmethoxy)-3-bromophenyl]prop-2-enoic acid
CID 79563441
3-[4-[bis(cyclopropylmethyl)amino]phenyl]prop-2-enoic acid
CID 77022676
4-[[2-bicyclo[2.2.1]heptanylmethyl(methyl)carbamoyl]amino]-4-oxobut-2-enoic acid
CID 77017047
(E)-4-(4-aminophenyl)-1-(2-bicyclo[2.2.1]heptanyl)but-3-en-2-one
CID 116605647
4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-3-chlorobenzaldehyde
CID 81145193
6-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]pyridine-3-carboxylic acid
CID 63682341

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]phenyl]prop-2-enoic acid (CID 77017034) is 3-[4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]phenyl]prop-2-enoic acid is CN(CC1CC2CCC1C2)c1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-[4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is LQSIWTXHLFWGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2/c1-19(12-16-11-14-2-6-15(16)10-14)17-7-3-13(4-8-17)5-9-18(20)21/h3-5,7-9,14-16H,2,6,10-12H2,1H3,(H,20,21).
What are the key properties of 3-[4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]phenyl]prop-2-enoic acid?
3-[4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 285.39 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 77017034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).