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

C18H25NO2 — CID 77000107

IUPAC3-[2-[(4-ethylcyclohexyl)-methylamino]phenyl]prop-2-enoic acid
SMILESCCC1CCC(N(C)c2ccccc2C=CC(=O)O)CC1
InChIInChI=1S/C18H25NO2/c1-3-14-8-11-16(12-9-14)19(2)17-7-5-4-6-15(17)10-13-18(20)21/h4-7,10,13-14,16H,3,8-9,11-12H2,1-2H3,(H,20,21)
InChIKeyVSPBXELUNAOUEQ-UHFFFAOYSA-N
MW287.40 g/mol
LogP4.19
Rot. Bonds5

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

3-[2-[(4-ethylcyclohexyl)-methylamino]phenyl]prop-2-enoic acid (PubChem CID 77000107) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 3-[2-[(4-ethylcyclohexyl)-methylamino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[(4-ethylcyclohexyl)-methylamino]phenyl]prop-2-enoic acid
PubChem CID77000107
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name3-[2-[(4-ethylcyclohexyl)-methylamino]phenyl]prop-2-enoic acid
SMILESCCC1CCC(N(C)c2ccccc2C=CC(=O)O)CC1
InChIInChI=1S/C18H25NO2/c1-3-14-8-11-16(12-9-14)19(2)17-7-5-4-6-15(17)10-13-18(20)21/h4-7,10,13-14,16H,3,8-9,11-12H2,1-2H3,(H,20,21)
InChIKeyVSPBXELUNAOUEQ-UHFFFAOYSA-N
XLogP4.19
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 54.19
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

(E)-3-[2-[cyclopropyl(methyl)amino]phenyl]prop-2-enoic acid
CID 43265191
3-[2-[methyl-(1-methylpiperidin-3-yl)amino]phenyl]prop-2-enoic acid
CID 76946378
(1R)-1-[2-[(4-ethylcyclohexyl)-methylamino]phenyl]propan-1-ol
CID 103959896
3-[2-[methyl(2-methylbutan-2-yl)amino]phenyl]prop-2-enoic acid
CID 76996747
3-[4-bromo-2-[methyl-(4-methylcyclohexyl)amino]phenyl]prop-2-enoic acid
CID 76997910
3-[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]phenyl]prop-2-enoic acid
CID 76912209
3-[5-[[(4-ethylcyclohexyl)-methylamino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 76917880
3-[2-[ethyl(2-ethylbutyl)amino]phenyl]prop-2-enoic acid
CID 76999947
2-[(4-ethylcyclohexyl)-methylamino]-1-phenylbutan-1-one
CID 63566462
(E)-3-[4-[cyclopropyl(methyl)amino]-2-methylphenyl]prop-2-enoic acid
CID 55038436
(E)-3-[2-[(dimethylamino)methyl]phenyl]prop-2-enoic acid
CID 82239064
3-[2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]phenyl]prop-2-enoic acid
CID 76912082

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-ethylcyclohexyl)-methylamino]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-[(4-ethylcyclohexyl)-methylamino]phenyl]prop-2-enoic acid (CID 77000107) is 3-[2-[(4-ethylcyclohexyl)-methylamino]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[(4-ethylcyclohexyl)-methylamino]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[(4-ethylcyclohexyl)-methylamino]phenyl]prop-2-enoic acid is CCC1CCC(N(C)c2ccccc2C=CC(=O)O)CC1.
What is the InChIKey of 3-[2-[(4-ethylcyclohexyl)-methylamino]phenyl]prop-2-enoic acid?
The InChIKey is VSPBXELUNAOUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-3-14-8-11-16(12-9-14)19(2)17-7-5-4-6-15(17)10-13-18(20)21/h4-7,10,13-14,16H,3,8-9,11-12H2,1-2H3,(H,20,21).
What are the key properties of 3-[2-[(4-ethylcyclohexyl)-methylamino]phenyl]prop-2-enoic acid?
3-[2-[(4-ethylcyclohexyl)-methylamino]phenyl]prop-2-enoic acid has a molecular weight of 287.40 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-ethylcyclohexyl)-methylamino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 77000107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).