(E)-4-[methyl(2-naphthalen-2-ylethyl)amino]but-2-enoic acid

C17H19NO2 — CID 115237385

IUPAC(E)-4-[methyl(2-naphthalen-2-ylethyl)amino]but-2-enoic acid
SMILESCN(C/C=C/C(=O)O)CCc1ccc2ccccc2c1
InChIInChI=1S/C17H19NO2/c1-18(11-4-7-17(19)20)12-10-14-8-9-15-5-2-3-6-16(15)13-14/h2-9,13H,10-12H2,1H3,(H,19,20)/b7-4+
InChIKeySVHGJDFODLWQSS-QPJJXVBHSA-N
MW269.34 g/mol
LogP2.95
Rot. Bonds6

About (E)-4-[methyl(2-naphthalen-2-ylethyl)amino]but-2-enoic acid

(E)-4-[methyl(2-naphthalen-2-ylethyl)amino]but-2-enoic acid (PubChem CID 115237385) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is (E)-4-[methyl(2-naphthalen-2-ylethyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[methyl(2-naphthalen-2-ylethyl)amino]but-2-enoic acid
PubChem CID115237385
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name(E)-4-[methyl(2-naphthalen-2-ylethyl)amino]but-2-enoic acid
SMILESCN(C/C=C/C(=O)O)CCc1ccc2ccccc2c1
InChIInChI=1S/C17H19NO2/c1-18(11-4-7-17(19)20)12-10-14-8-9-15-5-2-3-6-16(15)13-14/h2-9,13H,10-12H2,1H3,(H,19,20)/b7-4+
InChIKeySVHGJDFODLWQSS-QPJJXVBHSA-N
XLogP2.95
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.95
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)-4-naphthalen-2-ylbut-2-enoic acid
CID 11789094
2-[methyl(2-naphthalen-2-ylethyl)amino]ethanol
CID 113236296
methyl 2-[methyl(2-naphthalen-2-ylethyl)amino]acetate
CID 115233197
2-[methyl(2-naphthalen-2-ylethyl)amino]ethanethiol
CID 115224440
(Z)-5-naphthalen-2-yl-4-oxopent-2-enoic acid
CID 59268445
(E)-4-[2-(2-methoxyphenyl)ethyl-methylamino]but-2-enoic acid
CID 115237375
(E)-4-(2-naphthalen-2-ylethylamino)-4-oxobut-2-enoic acid
CID 115177298
1-N-methyl-1-N-(2-naphthalen-2-ylethyl)propane-1,2-diamine
CID 115197005
(E)-4-[methyl-[2-(5-methylfuran-2-yl)ethyl]amino]but-2-enoic acid
CID 115237377
4-[benzyl(naphthalen-2-ylmethyl)amino]-4-oxobut-2-enoic acid
CID 68879443
(E)-4-[(4-chlorophenyl)methyl-methylamino]but-2-enoic acid
CID 62341552
(E)-4-[(3,4-difluorophenyl)methyl-methylamino]but-2-enoic acid
CID 115237200

Frequently Asked Questions

What is the IUPAC name of (E)-4-[methyl(2-naphthalen-2-ylethyl)amino]but-2-enoic acid?
The IUPAC name of (E)-4-[methyl(2-naphthalen-2-ylethyl)amino]but-2-enoic acid (CID 115237385) is (E)-4-[methyl(2-naphthalen-2-ylethyl)amino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[methyl(2-naphthalen-2-ylethyl)amino]but-2-enoic acid?
The canonical SMILES for (E)-4-[methyl(2-naphthalen-2-ylethyl)amino]but-2-enoic acid is CN(C/C=C/C(=O)O)CCc1ccc2ccccc2c1.
What is the InChIKey of (E)-4-[methyl(2-naphthalen-2-ylethyl)amino]but-2-enoic acid?
The InChIKey is SVHGJDFODLWQSS-QPJJXVBHSA-N. The full InChI is InChI=1S/C17H19NO2/c1-18(11-4-7-17(19)20)12-10-14-8-9-15-5-2-3-6-16(15)13-14/h2-9,13H,10-12H2,1H3,(H,19,20)/b7-4+.
What are the key properties of (E)-4-[methyl(2-naphthalen-2-ylethyl)amino]but-2-enoic acid?
(E)-4-[methyl(2-naphthalen-2-ylethyl)amino]but-2-enoic acid has a molecular weight of 269.34 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[methyl(2-naphthalen-2-ylethyl)amino]but-2-enoic acid is sourced from PubChem (CID 115237385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).