3-[3-[1-(2-methylcyclopropyl)butylamino]phenyl]prop-2-enoic acid

C17H23NO2 — CID 54169587

IUPAC3-[3-[1-(2-methylcyclopropyl)butylamino]phenyl]prop-2-enoic acid
SMILESCCCC(Nc1cccc(C=CC(=O)O)c1)C1CC1C
InChIInChI=1S/C17H23NO2/c1-3-5-16(15-10-12(15)2)18-14-7-4-6-13(11-14)8-9-17(19)20/h4,6-9,11-12,15-16,18H,3,5,10H2,1-2H3,(H,19,20)
InChIKeyOUBMPSALCJMVQZ-UHFFFAOYSA-N
MW273.38 g/mol
LogP4.02
Rot. Bonds7

About 3-[3-[1-(2-methylcyclopropyl)butylamino]phenyl]prop-2-enoic acid

3-[3-[1-(2-methylcyclopropyl)butylamino]phenyl]prop-2-enoic acid (PubChem CID 54169587) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 3-[3-[1-(2-methylcyclopropyl)butylamino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[1-(2-methylcyclopropyl)butylamino]phenyl]prop-2-enoic acid
PubChem CID54169587
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name3-[3-[1-(2-methylcyclopropyl)butylamino]phenyl]prop-2-enoic acid
SMILESCCCC(Nc1cccc(C=CC(=O)O)c1)C1CC1C
InChIInChI=1S/C17H23NO2/c1-3-5-16(15-10-12(15)2)18-14-7-4-6-13(11-14)8-9-17(19)20/h4,6-9,11-12,15-16,18H,3,5,10H2,1-2H3,(H,19,20)
InChIKeyOUBMPSALCJMVQZ-UHFFFAOYSA-N
XLogP4.02
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 54.02
H-Bond Donors ≤ 52
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-(propanoylamino)phenyl]prop-2-enoic acid
CID 76907771
(E)-3-[3-(propylsulfonylamino)phenyl]prop-2-enoic acid
CID 78971626
(E)-3-[3-[2-(aminomethyl)butanoylamino]phenyl]prop-2-enoic acid
CID 115339673
(E)-3-[3-[(4-methylpyrrolidine-3-carbonyl)amino]phenyl]prop-2-enoic acid
CID 115339670
3-[3-[(3-methylpiperidine-1-carbonyl)amino]phenyl]prop-2-enoic acid
CID 115277726
(E)-3-[3-(2-hydroxyethylamino)phenyl]prop-2-enoic acid
CID 143268431
(E)-3-[3-(methylcarbamoylamino)phenyl]prop-2-enoic acid
CID 115340518
3-[3-(propan-2-ylsulfonylamino)phenyl]prop-2-enoic acid
CID 54971187
(E)-3-[3-(2-methylbutylcarbamoylamino)phenyl]prop-2-enoic acid
CID 115340887
(E)-3-[3-[(2-amino-3-methylpentanoyl)amino]phenyl]prop-2-enoic acid
CID 115339681
(E)-3-[3-(butanoylcarbamothioylamino)phenyl]prop-2-enoic acid
CID 91682943
(E)-3-(3-pentan-3-ylphenyl)prop-2-enoic acid
CID 126760295

Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-(2-methylcyclopropyl)butylamino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[1-(2-methylcyclopropyl)butylamino]phenyl]prop-2-enoic acid (CID 54169587) is 3-[3-[1-(2-methylcyclopropyl)butylamino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[1-(2-methylcyclopropyl)butylamino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[1-(2-methylcyclopropyl)butylamino]phenyl]prop-2-enoic acid is CCCC(Nc1cccc(C=CC(=O)O)c1)C1CC1C.
What is the InChIKey of 3-[3-[1-(2-methylcyclopropyl)butylamino]phenyl]prop-2-enoic acid?
The InChIKey is OUBMPSALCJMVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-3-5-16(15-10-12(15)2)18-14-7-4-6-13(11-14)8-9-17(19)20/h4,6-9,11-12,15-16,18H,3,5,10H2,1-2H3,(H,19,20).
What are the key properties of 3-[3-[1-(2-methylcyclopropyl)butylamino]phenyl]prop-2-enoic acid?
3-[3-[1-(2-methylcyclopropyl)butylamino]phenyl]prop-2-enoic acid has a molecular weight of 273.38 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-(2-methylcyclopropyl)butylamino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 54169587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).