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

C18H25NO2 — CID 76912098

IUPAC3-[4-[[methyl-(2-methylcyclohexyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCC1CCCCC1N(C)Cc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C18H25NO2/c1-14-5-3-4-6-17(14)19(2)13-16-9-7-15(8-10-16)11-12-18(20)21/h7-12,14,17H,3-6,13H2,1-2H3,(H,20,21)
InChIKeyRJVYQRIDYZGBAW-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.79
Rot. Bonds5

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

3-[4-[[methyl-(2-methylcyclohexyl)amino]methyl]phenyl]prop-2-enoic acid (PubChem CID 76912098) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 3-[4-[[methyl-(2-methylcyclohexyl)amino]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[[methyl-(2-methylcyclohexyl)amino]methyl]phenyl]prop-2-enoic acid
PubChem CID76912098
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name3-[4-[[methyl-(2-methylcyclohexyl)amino]methyl]phenyl]prop-2-enoic acid
SMILESCC1CCCCC1N(C)Cc1ccc(C=CC(=O)O)cc1
InChIInChI=1S/C18H25NO2/c1-14-5-3-4-6-17(14)19(2)13-16-9-7-15(8-10-16)11-12-18(20)21/h7-12,14,17H,3-6,13H2,1-2H3,(H,20,21)
InChIKeyRJVYQRIDYZGBAW-UHFFFAOYSA-N
XLogP3.79
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 ≤ 53.79
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-[4-[[cyclopentyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375436
(E)-3-[4-[(dimethylamino)methyl]phenyl]prop-2-enoic acid
CID 24950316
3-[4-[[(2-cyclopropylacetyl)-methylamino]methyl]phenyl]prop-2-enoic acid
CID 76909866
2-[4-[[methyl-(2-methylcyclohexyl)amino]methyl]phenyl]acetohydrazide
CID 105351888
(E)-3-[4-[[methyl(thiolan-3-yl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375455
4-[methyl-(2-methylcyclohexyl)amino]but-2-enoic acid
CID 76940823
(E)-3-[3-chloro-4-[methyl-(2-methylcyclohexyl)amino]phenyl]prop-2-enoic acid
CID 81151736
3-[4-[[bis(cyclopropylmethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 77022662
(E)-3-[4-[[cyclobutylmethyl(ethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 107400862
2-fluoro-5-[[methyl-(2-methylcyclohexyl)amino]methyl]benzoic acid
CID 107880749
3-[4-(cycloheptyloxymethyl)phenyl]prop-2-enoic acid
CID 76908802
3-[4-[[methyl(methylsulfonyl)amino]methyl]phenyl]prop-2-enoic acid
CID 54971818

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[methyl-(2-methylcyclohexyl)amino]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[[methyl-(2-methylcyclohexyl)amino]methyl]phenyl]prop-2-enoic acid (CID 76912098) is 3-[4-[[methyl-(2-methylcyclohexyl)amino]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[[methyl-(2-methylcyclohexyl)amino]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[[methyl-(2-methylcyclohexyl)amino]methyl]phenyl]prop-2-enoic acid is CC1CCCCC1N(C)Cc1ccc(C=CC(=O)O)cc1.
What is the InChIKey of 3-[4-[[methyl-(2-methylcyclohexyl)amino]methyl]phenyl]prop-2-enoic acid?
The InChIKey is RJVYQRIDYZGBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-14-5-3-4-6-17(14)19(2)13-16-9-7-15(8-10-16)11-12-18(20)21/h7-12,14,17H,3-6,13H2,1-2H3,(H,20,21).
What are the key properties of 3-[4-[[methyl-(2-methylcyclohexyl)amino]methyl]phenyl]prop-2-enoic acid?
3-[4-[[methyl-(2-methylcyclohexyl)amino]methyl]phenyl]prop-2-enoic acid has a molecular weight of 287.40 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[methyl-(2-methylcyclohexyl)amino]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 76912098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).