(E)-3-[3-chloro-4-[1-cyclopropylethyl(methyl)amino]phenyl]prop-2-enoic acid

C15H18ClNO2 — CID 81155229

IUPAC(E)-3-[3-chloro-4-[1-cyclopropylethyl(methyl)amino]phenyl]prop-2-enoic acid
SMILESCC(C1CC1)N(C)c1ccc(/C=C/C(=O)O)cc1Cl
InChIInChI=1S/C15H18ClNO2/c1-10(12-5-6-12)17(2)14-7-3-11(9-13(14)16)4-8-15(18)19/h3-4,7-10,12H,5-6H2,1-2H3,(H,18,19)/b8-4+
InChIKeyKAPGLPAWOANNCT-XBXARRHUSA-N
MW279.77 g/mol
LogP3.67
Rot. Bonds5

About (E)-3-[3-chloro-4-[1-cyclopropylethyl(methyl)amino]phenyl]prop-2-enoic acid

(E)-3-[3-chloro-4-[1-cyclopropylethyl(methyl)amino]phenyl]prop-2-enoic acid (PubChem CID 81155229) has the molecular formula C15H18ClNO2 and a molecular weight of 279.77 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-[1-cyclopropylethyl(methyl)amino]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-chloro-4-[1-cyclopropylethyl(methyl)amino]phenyl]prop-2-enoic acid
PubChem CID81155229
Molecular FormulaC15H18ClNO2
Molecular Weight279.77 g/mol
Exact Mass279.10
IUPAC Name(E)-3-[3-chloro-4-[1-cyclopropylethyl(methyl)amino]phenyl]prop-2-enoic acid
SMILESCC(C1CC1)N(C)c1ccc(/C=C/C(=O)O)cc1Cl
InChIInChI=1S/C15H18ClNO2/c1-10(12-5-6-12)17(2)14-7-3-11(9-13(14)16)4-8-15(18)19/h3-4,7-10,12H,5-6H2,1-2H3,(H,18,19)/b8-4+
InChIKeyKAPGLPAWOANNCT-XBXARRHUSA-N
XLogP3.67
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 53.67
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-[methyl-(2-methylcyclohexyl)amino]phenyl]prop-2-enoic acid
CID 81151736
(E)-3-[4-[bis(2-methylpropyl)amino]-3-chlorophenyl]prop-2-enoic acid
CID 81151940
(E)-3-[3-chloro-4-(diethylamino)phenyl]prop-2-enoic acid
CID 81155438
(E)-3-[3-chloro-4-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]phenyl]prop-2-enoic acid
CID 106916927
(E)-3-[3-chloro-4-[2-(cyclopropylmethoxy)ethyl-methylamino]phenyl]prop-2-enoic acid
CID 81151186
3-[3-chloro-4-[methyl(propan-2-yl)sulfamoyl]phenyl]prop-2-enoic acid
CID 76907027
3-[4-[[1-cyclopropylethyl(methyl)carbamoyl]amino]phenyl]prop-2-enoic acid
CID 61202884
4-[1-cyclopropylethyl(methyl)amino]-3-methylbenzaldehyde
CID 62120911
(E)-1-(3,4-dichlorophenyl)-4-methylpent-1-en-3-one
CID 6284815
3-[3-[2-[1-cyclopropylethyl(methyl)amino]ethoxy]phenyl]prop-2-enoic acid
CID 76908202
(E)-N-[(1R)-1-cyclopropylethyl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 9478763
2-[4-(2-carboxyethenyl)-2-chlorophenoxy]propanoic acid
CID 76914346

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-4-[1-cyclopropylethyl(methyl)amino]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-chloro-4-[1-cyclopropylethyl(methyl)amino]phenyl]prop-2-enoic acid (CID 81155229) is (E)-3-[3-chloro-4-[1-cyclopropylethyl(methyl)amino]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-chloro-4-[1-cyclopropylethyl(methyl)amino]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-chloro-4-[1-cyclopropylethyl(methyl)amino]phenyl]prop-2-enoic acid is CC(C1CC1)N(C)c1ccc(/C=C/C(=O)O)cc1Cl.
What is the InChIKey of (E)-3-[3-chloro-4-[1-cyclopropylethyl(methyl)amino]phenyl]prop-2-enoic acid?
The InChIKey is KAPGLPAWOANNCT-XBXARRHUSA-N. The full InChI is InChI=1S/C15H18ClNO2/c1-10(12-5-6-12)17(2)14-7-3-11(9-13(14)16)4-8-15(18)19/h3-4,7-10,12H,5-6H2,1-2H3,(H,18,19)/b8-4+.
What are the key properties of (E)-3-[3-chloro-4-[1-cyclopropylethyl(methyl)amino]phenyl]prop-2-enoic acid?
(E)-3-[3-chloro-4-[1-cyclopropylethyl(methyl)amino]phenyl]prop-2-enoic acid has a molecular weight of 279.77 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-[3-chloro-4-[1-cyclopropylethyl(methyl)amino]phenyl]prop-2-enoic acid is sourced from PubChem (CID 81155229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).