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

C17H24ClNO2 — CID 114858224

IUPAC(E)-3-[2-[bis(2-methylpropyl)amino]-4-chlorophenyl]prop-2-enoic acid
SMILESCC(C)CN(CC(C)C)c1cc(Cl)ccc1/C=C/C(=O)O
InChIInChI=1S/C17H24ClNO2/c1-12(2)10-19(11-13(3)4)16-9-15(18)7-5-14(16)6-8-17(20)21/h5-9,12-13H,10-11H2,1-4H3,(H,20,21)/b8-6+
InChIKeyAHTVUHFKUYIBKC-SOFGYWHQSA-N
MW309.84 g/mol
LogP4.56
Rot. Bonds7

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

(E)-3-[2-[bis(2-methylpropyl)amino]-4-chlorophenyl]prop-2-enoic acid (PubChem CID 114858224) has the molecular formula C17H24ClNO2 and a molecular weight of 309.84 g/mol. Its IUPAC name is (E)-3-[2-[bis(2-methylpropyl)amino]-4-chlorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[bis(2-methylpropyl)amino]-4-chlorophenyl]prop-2-enoic acid
PubChem CID114858224
Molecular FormulaC17H24ClNO2
Molecular Weight309.84 g/mol
Exact Mass309.15
IUPAC Name(E)-3-[2-[bis(2-methylpropyl)amino]-4-chlorophenyl]prop-2-enoic acid
SMILESCC(C)CN(CC(C)C)c1cc(Cl)ccc1/C=C/C(=O)O
InChIInChI=1S/C17H24ClNO2/c1-12(2)10-19(11-13(3)4)16-9-15(18)7-5-14(16)6-8-17(20)21/h5-9,12-13H,10-11H2,1-4H3,(H,20,21)/b8-6+
InChIKeyAHTVUHFKUYIBKC-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[4-chloro-2-[methyl(1-methylsulfanylpropan-2-yl)amino]phenyl]prop-2-enoic acid
CID 114858686
(E)-3-[4-chloro-2-[ethyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid
CID 114858392
(E)-3-[4-chloro-2-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]phenyl]prop-2-enoic acid
CID 106916919
(E)-3-[4-chloro-2-[ethyl(2-methoxyethyl)amino]phenyl]prop-2-enoic acid
CID 114858292
(E)-3-[4-[bis(2-methylpropyl)amino]-3-chlorophenyl]prop-2-enoic acid
CID 81151940
3-[4-[bis(2-methylpropyl)amino]-3-fluorophenyl]prop-2-enoic acid
CID 76998002
(E)-3-[5-chloro-2-[ethyl(propan-2-yl)amino]phenyl]prop-2-enoic acid
CID 114858111
(E)-3-[4-chloro-2-[2-cyanoethyl(methyl)amino]phenyl]prop-2-enoic acid
CID 114858060
3-(5-chloro-2-methylphenyl)prop-2-enoic acid
CID 54186583
(E)-3-[4-chloro-2-(N,2-dimethylanilino)phenyl]prop-2-enoic acid
CID 114858425
3-[2-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]phenyl]prop-2-enoic acid
CID 76912664
3-[5-chloro-2-methyl-N-(2-methylpropyl)anilino]propanoic acid
CID 82319242

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[bis(2-methylpropyl)amino]-4-chlorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[bis(2-methylpropyl)amino]-4-chlorophenyl]prop-2-enoic acid (CID 114858224) is (E)-3-[2-[bis(2-methylpropyl)amino]-4-chlorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[bis(2-methylpropyl)amino]-4-chlorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[bis(2-methylpropyl)amino]-4-chlorophenyl]prop-2-enoic acid is CC(C)CN(CC(C)C)c1cc(Cl)ccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-[bis(2-methylpropyl)amino]-4-chlorophenyl]prop-2-enoic acid?
The InChIKey is AHTVUHFKUYIBKC-SOFGYWHQSA-N. The full InChI is InChI=1S/C17H24ClNO2/c1-12(2)10-19(11-13(3)4)16-9-15(18)7-5-14(16)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-[2-[bis(2-methylpropyl)amino]-4-chlorophenyl]prop-2-enoic acid?
(E)-3-[2-[bis(2-methylpropyl)amino]-4-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-[2-[bis(2-methylpropyl)amino]-4-chlorophenyl]prop-2-enoic acid is sourced from PubChem (CID 114858224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).