(E)-3-[4-[bis(2-methylpropyl)amino]-3-chlorophenyl]prop-2-enoic acid

C17H24ClNO2 — CID 81151940

IUPAC(E)-3-[4-[bis(2-methylpropyl)amino]-3-chlorophenyl]prop-2-enoic acid
SMILESCC(C)CN(CC(C)C)c1ccc(/C=C/C(=O)O)cc1Cl
InChIInChI=1S/C17H24ClNO2/c1-12(2)10-19(11-13(3)4)16-7-5-14(9-15(16)18)6-8-17(20)21/h5-9,12-13H,10-11H2,1-4H3,(H,20,21)/b8-6+
InChIKeyPYKOGZRPHWLNDE-SOFGYWHQSA-N
MW309.84 g/mol
LogP4.56
Rot. Bonds7

About (E)-3-[4-[bis(2-methylpropyl)amino]-3-chlorophenyl]prop-2-enoic acid

(E)-3-[4-[bis(2-methylpropyl)amino]-3-chlorophenyl]prop-2-enoic acid (PubChem CID 81151940) has the molecular formula C17H24ClNO2 and a molecular weight of 309.84 g/mol. Its IUPAC name is (E)-3-[4-[bis(2-methylpropyl)amino]-3-chlorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[bis(2-methylpropyl)amino]-3-chlorophenyl]prop-2-enoic acid
PubChem CID81151940
Molecular FormulaC17H24ClNO2
Molecular Weight309.84 g/mol
Exact Mass309.15
IUPAC Name(E)-3-[4-[bis(2-methylpropyl)amino]-3-chlorophenyl]prop-2-enoic acid
SMILESCC(C)CN(CC(C)C)c1ccc(/C=C/C(=O)O)cc1Cl
InChIInChI=1S/C17H24ClNO2/c1-12(2)10-19(11-13(3)4)16-7-5-14(9-15(16)18)6-8-17(20)21/h5-9,12-13H,10-11H2,1-4H3,(H,20,21)/b8-6+
InChIKeyPYKOGZRPHWLNDE-SOFGYWHQSA-N
XLogP4.56
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-chloro-4-(diethylamino)phenyl]prop-2-enoic acid
CID 81155438
3-[4-[bis(2-methylpropyl)amino]-3-fluorophenyl]prop-2-enoic acid
CID 76998002
3-[4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]-3-methylphenyl]prop-2-enoic acid
CID 76936163
(E)-3-[3-chloro-4-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]phenyl]prop-2-enoic acid
CID 106916927
(E)-3-[2-[bis(2-methylpropyl)amino]-4-chlorophenyl]prop-2-enoic acid
CID 114858224
(E)-3-[3-chloro-4-[1-cyclopropylethyl(methyl)amino]phenyl]prop-2-enoic acid
CID 81155229
(E)-3-[3-chloro-4-[2-methoxyethyl(prop-2-enyl)amino]phenyl]prop-2-enoic acid
CID 103339648
3-[3-chloro-4-[methyl(propan-2-yl)sulfamoyl]phenyl]prop-2-enoic acid
CID 76907027
3-[4-[(2-amino-2-oxoethyl)-(2-methylpropyl)amino]phenyl]prop-2-enoic acid
CID 76912201
3-[3-chloro-4-(3-methylbutylsulfamoyl)phenyl]prop-2-enoic acid
CID 76906900
2-[4-(2-carboxyethenyl)-2-chlorophenoxy]propanoic acid
CID 76914346
3-[3-[[bis(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76909294

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[bis(2-methylpropyl)amino]-3-chlorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[bis(2-methylpropyl)amino]-3-chlorophenyl]prop-2-enoic acid (CID 81151940) is (E)-3-[4-[bis(2-methylpropyl)amino]-3-chlorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[bis(2-methylpropyl)amino]-3-chlorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[bis(2-methylpropyl)amino]-3-chlorophenyl]prop-2-enoic acid is CC(C)CN(CC(C)C)c1ccc(/C=C/C(=O)O)cc1Cl.
What is the InChIKey of (E)-3-[4-[bis(2-methylpropyl)amino]-3-chlorophenyl]prop-2-enoic acid?
The InChIKey is PYKOGZRPHWLNDE-SOFGYWHQSA-N. The full InChI is InChI=1S/C17H24ClNO2/c1-12(2)10-19(11-13(3)4)16-7-5-14(9-15(16)18)6-8-17(20)21/h5-9,12-13H,10-11H2,1-4H3,(H,20,21)/b8-6+.
What are the key properties of (E)-3-[4-[bis(2-methylpropyl)amino]-3-chlorophenyl]prop-2-enoic acid?
(E)-3-[4-[bis(2-methylpropyl)amino]-3-chlorophenyl]prop-2-enoic acid has a molecular weight of 309.84 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[bis(2-methylpropyl)amino]-3-chlorophenyl]prop-2-enoic acid is sourced from PubChem (CID 81151940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).