(E)-3-[3-chloro-4-[2-(cyclopropylmethoxy)ethyl-methylamino]phenyl]prop-2-enoic acid

C16H20ClNO3 — CID 81151186

IUPAC(E)-3-[3-chloro-4-[2-(cyclopropylmethoxy)ethyl-methylamino]phenyl]prop-2-enoic acid
SMILESCN(CCOCC1CC1)c1ccc(/C=C/C(=O)O)cc1Cl
InChIInChI=1S/C16H20ClNO3/c1-18(8-9-21-11-13-2-3-13)15-6-4-12(10-14(15)17)5-7-16(19)20/h4-7,10,13H,2-3,8-9,11H2,1H3,(H,19,20)/b7-5+
InChIKeyWBBMCZARJHAETJ-FNORWQNLSA-N
MW309.79 g/mol
LogP3.30
Rot. Bonds8

About (E)-3-[3-chloro-4-[2-(cyclopropylmethoxy)ethyl-methylamino]phenyl]prop-2-enoic acid

(E)-3-[3-chloro-4-[2-(cyclopropylmethoxy)ethyl-methylamino]phenyl]prop-2-enoic acid (PubChem CID 81151186) has the molecular formula C16H20ClNO3 and a molecular weight of 309.79 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-[2-(cyclopropylmethoxy)ethyl-methylamino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-chloro-4-[2-(cyclopropylmethoxy)ethyl-methylamino]phenyl]prop-2-enoic acid
PubChem CID81151186
Molecular FormulaC16H20ClNO3
Molecular Weight309.79 g/mol
Exact Mass309.11
IUPAC Name(E)-3-[3-chloro-4-[2-(cyclopropylmethoxy)ethyl-methylamino]phenyl]prop-2-enoic acid
SMILESCN(CCOCC1CC1)c1ccc(/C=C/C(=O)O)cc1Cl
InChIInChI=1S/C16H20ClNO3/c1-18(8-9-21-11-13-2-3-13)15-6-4-12(10-14(15)17)5-7-16(19)20/h4-7,10,13H,2-3,8-9,11H2,1H3,(H,19,20)/b7-5+
InChIKeyWBBMCZARJHAETJ-FNORWQNLSA-N
XLogP3.30
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.79
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[6-[2-(cyclopropylmethoxy)ethyl-methylamino]-5-methyl-3-pyridinyl]prop-2-enoic acid
CID 80637834
(E)-3-[4-[2-ethoxyethyl(methyl)amino]-3-methylphenyl]prop-2-enoic acid
CID 81057863
(E)-3-[3-chloro-4-[1-cyclopropylethyl(methyl)amino]phenyl]prop-2-enoic acid
CID 81155229
(E)-3-[3-chloro-4-(diethylamino)phenyl]prop-2-enoic acid
CID 81155438
(E)-3-[3-chloro-4-[methyl-(2-methylcyclohexyl)amino]phenyl]prop-2-enoic acid
CID 81151736
(E)-3-[3-cyano-4-[2-methoxyethyl(methyl)amino]phenyl]prop-2-enoic acid
CID 114062944
2-chloro-N-[2-(cyclopropylmethoxy)ethyl]-N-methyl-4-(propylaminomethyl)aniline
CID 81144926
(E)-3-[3-chloro-4-[2-methoxyethyl(prop-2-enyl)amino]phenyl]prop-2-enoic acid
CID 103339648
(E)-3-[3-chloro-4-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]phenyl]prop-2-enoic acid
CID 106916927
2-[2-(cyclopropylmethoxy)ethyl-methylamino]-5-methylbenzaldehyde
CID 114054244
3-[4-[cyclobutylmethyl(methyl)amino]-3-fluorophenyl]prop-2-enoic acid
CID 76950944
(E)-3-[4-[bis(2-methylpropyl)amino]-3-chlorophenyl]prop-2-enoic acid
CID 81151940

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-4-[2-(cyclopropylmethoxy)ethyl-methylamino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-chloro-4-[2-(cyclopropylmethoxy)ethyl-methylamino]phenyl]prop-2-enoic acid (CID 81151186) is (E)-3-[3-chloro-4-[2-(cyclopropylmethoxy)ethyl-methylamino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-chloro-4-[2-(cyclopropylmethoxy)ethyl-methylamino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-chloro-4-[2-(cyclopropylmethoxy)ethyl-methylamino]phenyl]prop-2-enoic acid is CN(CCOCC1CC1)c1ccc(/C=C/C(=O)O)cc1Cl.
What is the InChIKey of (E)-3-[3-chloro-4-[2-(cyclopropylmethoxy)ethyl-methylamino]phenyl]prop-2-enoic acid?
The InChIKey is WBBMCZARJHAETJ-FNORWQNLSA-N. The full InChI is InChI=1S/C16H20ClNO3/c1-18(8-9-21-11-13-2-3-13)15-6-4-12(10-14(15)17)5-7-16(19)20/h4-7,10,13H,2-3,8-9,11H2,1H3,(H,19,20)/b7-5+.
What are the key properties of (E)-3-[3-chloro-4-[2-(cyclopropylmethoxy)ethyl-methylamino]phenyl]prop-2-enoic acid?
(E)-3-[3-chloro-4-[2-(cyclopropylmethoxy)ethyl-methylamino]phenyl]prop-2-enoic acid has a molecular weight of 309.79 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-chloro-4-[2-(cyclopropylmethoxy)ethyl-methylamino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 81151186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).