3-[4-[(4-methylcyclohexyl)methylamino]phenyl]prop-2-enoic acid

C17H23NO2 — CID 57114204

IUPAC3-[4-[(4-methylcyclohexyl)methylamino]phenyl]prop-2-enoic acid
SMILESCC1CCC(CNc2ccc(C=CC(=O)O)cc2)CC1
InChIInChI=1S/C17H23NO2/c1-13-2-4-15(5-3-13)12-18-16-9-6-14(7-10-16)8-11-17(19)20/h6-11,13,15,18H,2-5,12H2,1H3,(H,19,20)
InChIKeyDBJIEXQBLODWCU-UHFFFAOYSA-N
MW273.38 g/mol
LogP4.02
Rot. Bonds5

About 3-[4-[(4-methylcyclohexyl)methylamino]phenyl]prop-2-enoic acid

3-[4-[(4-methylcyclohexyl)methylamino]phenyl]prop-2-enoic acid (PubChem CID 57114204) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 3-[4-[(4-methylcyclohexyl)methylamino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[(4-methylcyclohexyl)methylamino]phenyl]prop-2-enoic acid
PubChem CID57114204
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name3-[4-[(4-methylcyclohexyl)methylamino]phenyl]prop-2-enoic acid
SMILESCC1CCC(CNc2ccc(C=CC(=O)O)cc2)CC1
InChIInChI=1S/C17H23NO2/c1-13-2-4-15(5-3-13)12-18-16-9-6-14(7-10-16)8-11-17(19)20/h6-11,13,15,18H,2-5,12H2,1H3,(H,19,20)
InChIKeyDBJIEXQBLODWCU-UHFFFAOYSA-N
XLogP4.02
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
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

4-(4-{4-[(3-Carboxyacryloyl)amino]benzyl}anilino)-4-oxobut-2-enoic acid
CID 5716883
2-[(4-Methylphenyl)amino]acetic acid
CID 242236
2-Propenoic acid, 2-cyano-3-[4-(diethylamino)phenyl]-
CID 5376626
4-Acetamidocinnamic acid
CID 5357155
4-([1,1'-Biphenyl]-4-ylamino)-4-oxo-2-butenoic acid
CID 689323
E,E-3-[4'-(3-Carboxy-acryloylamino)-biphenyl-4-ylcarbamoyl]-acrylic acid
CID 1105689
(E)-2-cyano-3-[4-(dipropylamino)phenyl]prop-2-enoic acid
CID 8272111
(E)-2-cyano-3-[4-(dibutylamino)phenyl]prop-2-enoic acid
CID 19772866
(E)-2-cyano-3-[4-(dihexylamino)phenyl]prop-2-enoic acid
CID 19825479
(E)-2-cyano-3-[4-(dipentylamino)phenyl]prop-2-enoic acid
CID 71667414
(E)-3-[4-[bis(prop-2-enyl)amino]phenyl]-2-cyanoprop-2-enoic acid
CID 71667415
(E)-3-[4-[bis(2-methylpropyl)amino]phenyl]-2-cyanoprop-2-enoic acid
CID 71667417

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-methylcyclohexyl)methylamino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[(4-methylcyclohexyl)methylamino]phenyl]prop-2-enoic acid (CID 57114204) is 3-[4-[(4-methylcyclohexyl)methylamino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[(4-methylcyclohexyl)methylamino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[(4-methylcyclohexyl)methylamino]phenyl]prop-2-enoic acid is CC1CCC(CNc2ccc(C=CC(=O)O)cc2)CC1.
What is the InChIKey of 3-[4-[(4-methylcyclohexyl)methylamino]phenyl]prop-2-enoic acid?
The InChIKey is DBJIEXQBLODWCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-13-2-4-15(5-3-13)12-18-16-9-6-14(7-10-16)8-11-17(19)20/h6-11,13,15,18H,2-5,12H2,1H3,(H,19,20).
What are the key properties of 3-[4-[(4-methylcyclohexyl)methylamino]phenyl]prop-2-enoic acid?
3-[4-[(4-methylcyclohexyl)methylamino]phenyl]prop-2-enoic acid has a molecular weight of 273.38 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-methylcyclohexyl)methylamino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 57114204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).