(E)-3-[2-[butyl(cyclopropyl)amino]-5-chlorophenyl]prop-2-enoic acid

C16H20ClNO2 — CID 114858284

IUPAC(E)-3-[2-[butyl(cyclopropyl)amino]-5-chlorophenyl]prop-2-enoic acid
SMILESCCCCN(c1ccc(Cl)cc1/C=C/C(=O)O)C1CC1
InChIInChI=1S/C16H20ClNO2/c1-2-3-10-18(14-6-7-14)15-8-5-13(17)11-12(15)4-9-16(19)20/h4-5,8-9,11,14H,2-3,6-7,10H2,1H3,(H,19,20)/b9-4+
InChIKeyZUDXIQPSTCVGBJ-RUDMXATFSA-N
MW293.79 g/mol
LogP4.21
Rot. Bonds7

About (E)-3-[2-[butyl(cyclopropyl)amino]-5-chlorophenyl]prop-2-enoic acid

(E)-3-[2-[butyl(cyclopropyl)amino]-5-chlorophenyl]prop-2-enoic acid (PubChem CID 114858284) has the molecular formula C16H20ClNO2 and a molecular weight of 293.79 g/mol. Its IUPAC name is (E)-3-[2-[butyl(cyclopropyl)amino]-5-chlorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-[butyl(cyclopropyl)amino]-5-chlorophenyl]prop-2-enoic acid
PubChem CID114858284
Molecular FormulaC16H20ClNO2
Molecular Weight293.79 g/mol
Exact Mass293.12
IUPAC Name(E)-3-[2-[butyl(cyclopropyl)amino]-5-chlorophenyl]prop-2-enoic acid
SMILESCCCCN(c1ccc(Cl)cc1/C=C/C(=O)O)C1CC1
InChIInChI=1S/C16H20ClNO2/c1-2-3-10-18(14-6-7-14)15-8-5-13(17)11-12(15)4-9-16(19)20/h4-5,8-9,11,14H,2-3,6-7,10H2,1H3,(H,19,20)/b9-4+
InChIKeyZUDXIQPSTCVGBJ-RUDMXATFSA-N
XLogP4.21
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.79
LogP ≤ 54.21
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-[2-cyanoethyl(cyclopropyl)amino]phenyl]prop-2-enoic acid
CID 114858348
(E)-3-[5-chloro-2-[ethyl(methyl)amino]phenyl]prop-2-enoic acid
CID 114858104
(E)-3-[5-chloro-2-[ethyl(propan-2-yl)amino]phenyl]prop-2-enoic acid
CID 114858111
1-[4-[butyl(cyclopropyl)amino]-3-chlorophenyl]ethanol
CID 62909882
(E)-3-[2-[cyclohexyl(ethyl)amino]-5-fluorophenyl]prop-2-enoic acid
CID 43313075
(E)-3-[5-chloro-2-[ethyl-[2-(methylamino)-2-oxoethyl]amino]phenyl]prop-2-enoic acid
CID 114858301
(E)-3-[5-chloro-2-[methyl(oxolan-2-ylmethyl)amino]phenyl]prop-2-enoic acid
CID 114858254
4-(bromomethyl)-N-butyl-2-chloro-N-cyclopropylaniline
CID 107081442
3-chloro-4-[cyclopropyl(propyl)amino]benzoic acid
CID 55179695
(E)-3-[5-chloro-2-(4-propylpiperidin-1-yl)phenyl]prop-2-enoic acid
CID 114858439
3-(5-chloro-2-methylphenyl)prop-2-enoic acid
CID 54186583
5-chloro-2-[cyclopropyl(propyl)amino]benzonitrile
CID 62494076

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[butyl(cyclopropyl)amino]-5-chlorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-[butyl(cyclopropyl)amino]-5-chlorophenyl]prop-2-enoic acid (CID 114858284) is (E)-3-[2-[butyl(cyclopropyl)amino]-5-chlorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-[butyl(cyclopropyl)amino]-5-chlorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-[butyl(cyclopropyl)amino]-5-chlorophenyl]prop-2-enoic acid is CCCCN(c1ccc(Cl)cc1/C=C/C(=O)O)C1CC1.
What is the InChIKey of (E)-3-[2-[butyl(cyclopropyl)amino]-5-chlorophenyl]prop-2-enoic acid?
The InChIKey is ZUDXIQPSTCVGBJ-RUDMXATFSA-N. The full InChI is InChI=1S/C16H20ClNO2/c1-2-3-10-18(14-6-7-14)15-8-5-13(17)11-12(15)4-9-16(19)20/h4-5,8-9,11,14H,2-3,6-7,10H2,1H3,(H,19,20)/b9-4+.
What are the key properties of (E)-3-[2-[butyl(cyclopropyl)amino]-5-chlorophenyl]prop-2-enoic acid?
(E)-3-[2-[butyl(cyclopropyl)amino]-5-chlorophenyl]prop-2-enoic acid has a molecular weight of 293.79 g/mol, XLogP of 4.21, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[butyl(cyclopropyl)amino]-5-chlorophenyl]prop-2-enoic acid is sourced from PubChem (CID 114858284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).