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

C15H19NO2 — CID 54974929

IUPAC3-[3-[[cyclopropyl(ethyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCCN(Cc1cccc(C=CC(=O)O)c1)C1CC1
InChIInChI=1S/C15H19NO2/c1-2-16(14-7-8-14)11-13-5-3-4-12(10-13)6-9-15(17)18/h3-6,9-10,14H,2,7-8,11H2,1H3,(H,17,18)
InChIKeyRNVVRRLLNQCGSN-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.77
Rot. Bonds6

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

3-[3-[[cyclopropyl(ethyl)amino]methyl]phenyl]prop-2-enoic acid (PubChem CID 54974929) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 3-[3-[[cyclopropyl(ethyl)amino]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[[cyclopropyl(ethyl)amino]methyl]phenyl]prop-2-enoic acid
PubChem CID54974929
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name3-[3-[[cyclopropyl(ethyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCCN(Cc1cccc(C=CC(=O)O)c1)C1CC1
InChIInChI=1S/C15H19NO2/c1-2-16(14-7-8-14)11-13-5-3-4-12(10-13)6-9-15(17)18/h3-6,9-10,14H,2,7-8,11H2,1H3,(H,17,18)
InChIKeyRNVVRRLLNQCGSN-UHFFFAOYSA-N
XLogP2.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-[[cyclopentyl(ethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76908588
3-[3-[[cyclopropylmethyl(ethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76996477
(E)-3-[3-[[ethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375421
3-[3-[[ethyl(propan-2-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 54975079
3-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 54974678
3-[[cyclopropyl(ethyl)amino]methyl]benzohydrazide
CID 55214209
(E)-3-[3-[[methyl(pentyl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375462
3-[3-[[2,2-dimethylpropanoyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76907618
3-[3-[[bis(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76909294
3-[3-[[methyl(oxolane-3-carbonyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76907362
3-[3-[[methyl(3-methylbutanoyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76907706
(E)-4-[cyclopropyl-[(3-methylphenyl)methyl]amino]-4-oxobut-2-enoic acid
CID 39360084

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[cyclopropyl(ethyl)amino]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[[cyclopropyl(ethyl)amino]methyl]phenyl]prop-2-enoic acid (CID 54974929) is 3-[3-[[cyclopropyl(ethyl)amino]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[[cyclopropyl(ethyl)amino]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[[cyclopropyl(ethyl)amino]methyl]phenyl]prop-2-enoic acid is CCN(Cc1cccc(C=CC(=O)O)c1)C1CC1.
What is the InChIKey of 3-[3-[[cyclopropyl(ethyl)amino]methyl]phenyl]prop-2-enoic acid?
The InChIKey is RNVVRRLLNQCGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-2-16(14-7-8-14)11-13-5-3-4-12(10-13)6-9-15(17)18/h3-6,9-10,14H,2,7-8,11H2,1H3,(H,17,18).
What are the key properties of 3-[3-[[cyclopropyl(ethyl)amino]methyl]phenyl]prop-2-enoic acid?
3-[3-[[cyclopropyl(ethyl)amino]methyl]phenyl]prop-2-enoic acid has a molecular weight of 245.32 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[cyclopropyl(ethyl)amino]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 54974929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).