(E)-3-[5-chloro-2-[ethyl(propan-2-yl)amino]phenyl]prop-2-enoic acid

C14H18ClNO2 — CID 114858111

IUPAC(E)-3-[5-chloro-2-[ethyl(propan-2-yl)amino]phenyl]prop-2-enoic acid
SMILESCCN(c1ccc(Cl)cc1/C=C/C(=O)O)C(C)C
InChIInChI=1S/C14H18ClNO2/c1-4-16(10(2)3)13-7-6-12(15)9-11(13)5-8-14(17)18/h5-10H,4H2,1-3H3,(H,17,18)/b8-5+
InChIKeyRIQNJPRSKYRJNT-VMPITWQZSA-N
MW267.76 g/mol
LogP3.67
Rot. Bonds5

About (E)-3-[5-chloro-2-[ethyl(propan-2-yl)amino]phenyl]prop-2-enoic acid

(E)-3-[5-chloro-2-[ethyl(propan-2-yl)amino]phenyl]prop-2-enoic acid (PubChem CID 114858111) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is (E)-3-[5-chloro-2-[ethyl(propan-2-yl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-chloro-2-[ethyl(propan-2-yl)amino]phenyl]prop-2-enoic acid
PubChem CID114858111
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name(E)-3-[5-chloro-2-[ethyl(propan-2-yl)amino]phenyl]prop-2-enoic acid
SMILESCCN(c1ccc(Cl)cc1/C=C/C(=O)O)C(C)C
InChIInChI=1S/C14H18ClNO2/c1-4-16(10(2)3)13-7-6-12(15)9-11(13)5-8-14(17)18/h5-10H,4H2,1-3H3,(H,17,18)/b8-5+
InChIKeyRIQNJPRSKYRJNT-VMPITWQZSA-N
XLogP3.67
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 53.67
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-[5-chloro-2-[ethyl(methyl)amino]phenyl]prop-2-enoic acid
CID 114858104
(E)-3-[5-chloro-2-[ethyl-[2-(methylamino)-2-oxoethyl]amino]phenyl]prop-2-enoic acid
CID 114858301
(E)-3-[2-[bis(2-methylpropyl)amino]-4-chlorophenyl]prop-2-enoic acid
CID 114858224
(E)-3-[4-chloro-2-[methyl(1-methylsulfanylpropan-2-yl)amino]phenyl]prop-2-enoic acid
CID 114858686
(E)-3-[2-[butyl(cyclopropyl)amino]-5-chlorophenyl]prop-2-enoic acid
CID 114858284
3-(5-chloro-2-methylphenyl)prop-2-enoic acid
CID 54186583
(E)-3-(2,5-dichlorophenyl)prop-2-enoic acid
CID 7014934
(E)-3-(5-chloro-2-fluorophenyl)prop-2-enoic acid
CID 22292347
(E)-3-[5-chloro-2-[methyl(thiophen-3-ylmethyl)amino]phenyl]prop-2-enoic acid
CID 114858150
(E)-3-[4-chloro-2-[ethyl(2,2,2-trifluoroethyl)amino]phenyl]prop-2-enoic acid
CID 114858392
(E)-3-(5-chloro-2-methoxycarbonylphenyl)prop-2-enoic acid
CID 18424533
(2R)-2-(2,4-dichloro-N-ethylanilino)propanoic acid
CID 125045037

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-2-[ethyl(propan-2-yl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-chloro-2-[ethyl(propan-2-yl)amino]phenyl]prop-2-enoic acid (CID 114858111) is (E)-3-[5-chloro-2-[ethyl(propan-2-yl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-chloro-2-[ethyl(propan-2-yl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-chloro-2-[ethyl(propan-2-yl)amino]phenyl]prop-2-enoic acid is CCN(c1ccc(Cl)cc1/C=C/C(=O)O)C(C)C.
What is the InChIKey of (E)-3-[5-chloro-2-[ethyl(propan-2-yl)amino]phenyl]prop-2-enoic acid?
The InChIKey is RIQNJPRSKYRJNT-VMPITWQZSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-4-16(10(2)3)13-7-6-12(15)9-11(13)5-8-14(17)18/h5-10H,4H2,1-3H3,(H,17,18)/b8-5+.
What are the key properties of (E)-3-[5-chloro-2-[ethyl(propan-2-yl)amino]phenyl]prop-2-enoic acid?
(E)-3-[5-chloro-2-[ethyl(propan-2-yl)amino]phenyl]prop-2-enoic acid has a molecular weight of 267.76 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-2-[ethyl(propan-2-yl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 114858111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).