3-chloro-4-propan-2-ylaniline;(Z)-2-cyano-3-ethoxyprop-2-enoic acid

C15H19ClN2O3 — CID 70596802

IUPAC3-chloro-4-propan-2-ylaniline;(Z)-2-cyano-3-ethoxyprop-2-enoic acid
SMILESCC(C)c1ccc(N)cc1Cl.CCO/C=C(/C#N)C(=O)O
InChIInChI=1S/C9H12ClN.C6H7NO3/c1-6(2)8-4-3-7(11)5-9(8)10;1-2-10-4-5(3-7)6(8)9/h3-6H,11H2,1-2H3;4H,2H2,1H3,(H,8,9)/b;5-4-
InChIKeyXMUNOXSYCCHLDK-GUHKXDMSSA-N
MW310.78 g/mol
LogP3.56
Rot. Bonds4

About 3-chloro-4-propan-2-ylaniline;(Z)-2-cyano-3-ethoxyprop-2-enoic acid

3-chloro-4-propan-2-ylaniline;(Z)-2-cyano-3-ethoxyprop-2-enoic acid (PubChem CID 70596802) has the molecular formula C15H19ClN2O3 and a molecular weight of 310.78 g/mol. Its IUPAC name is 3-chloro-4-propan-2-ylaniline;(Z)-2-cyano-3-ethoxyprop-2-enoic acid.

Molecular Properties

Compound Name3-chloro-4-propan-2-ylaniline;(Z)-2-cyano-3-ethoxyprop-2-enoic acid
PubChem CID70596802
Molecular FormulaC15H19ClN2O3
Molecular Weight310.78 g/mol
Exact Mass310.11
IUPAC Name3-chloro-4-propan-2-ylaniline;(Z)-2-cyano-3-ethoxyprop-2-enoic acid
SMILESCC(C)c1ccc(N)cc1Cl.CCO/C=C(/C#N)C(=O)O
InChIInChI=1S/C9H12ClN.C6H7NO3/c1-6(2)8-4-3-7(11)5-9(8)10;1-2-10-4-5(3-7)6(8)9/h3-6H,11H2,1-2H3;4H,2H2,1H3,(H,8,9)/b;5-4-
InChIKeyXMUNOXSYCCHLDK-GUHKXDMSSA-N
XLogP3.56
TPSA96.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-3-ethoxyprop-2-enamide
CID 3034578
(Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-propan-2-ylprop-2-enamide
CID 108829577
(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(ethylamino)prop-2-enamide
CID 108859513
(2E)-2-(ethoxymethylidene)-3-oxopentanenitrile
CID 120999899
(E)-2-cyano-3-(cyanomethoxy)prop-2-enoic acid
CID 88936569
3,4-dichloroaniline;propanoic acid
CID 67914619
cyanomethyl 4-amino-2-chlorobenzoate
CID 61237944
2-cyano-3-[3-ethoxy-4-[2-(2-propan-2-ylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20990168
(Z)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoic acid
CID 2461727
ethyl (Z)-3-(4-aminophenyl)-2-cyanoprop-2-enoate
CID 2307363
2-cyano-3-(4-ethoxyphenyl)prop-2-enoic acid
CID 3557192
1-(4-amino-2-chlorophenyl)-3-(cyanomethyl)urea
CID 108864717

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-propan-2-ylaniline;(Z)-2-cyano-3-ethoxyprop-2-enoic acid?
The IUPAC name of 3-chloro-4-propan-2-ylaniline;(Z)-2-cyano-3-ethoxyprop-2-enoic acid (CID 70596802) is 3-chloro-4-propan-2-ylaniline;(Z)-2-cyano-3-ethoxyprop-2-enoic acid.
What is the SMILES notation for 3-chloro-4-propan-2-ylaniline;(Z)-2-cyano-3-ethoxyprop-2-enoic acid?
The canonical SMILES for 3-chloro-4-propan-2-ylaniline;(Z)-2-cyano-3-ethoxyprop-2-enoic acid is CC(C)c1ccc(N)cc1Cl.CCO/C=C(/C#N)C(=O)O.
What is the InChIKey of 3-chloro-4-propan-2-ylaniline;(Z)-2-cyano-3-ethoxyprop-2-enoic acid?
The InChIKey is XMUNOXSYCCHLDK-GUHKXDMSSA-N. The full InChI is InChI=1S/C9H12ClN.C6H7NO3/c1-6(2)8-4-3-7(11)5-9(8)10;1-2-10-4-5(3-7)6(8)9/h3-6H,11H2,1-2H3;4H,2H2,1H3,(H,8,9)/b;5-4-.
What are the key properties of 3-chloro-4-propan-2-ylaniline;(Z)-2-cyano-3-ethoxyprop-2-enoic acid?
3-chloro-4-propan-2-ylaniline;(Z)-2-cyano-3-ethoxyprop-2-enoic acid has a molecular weight of 310.78 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-propan-2-ylaniline;(Z)-2-cyano-3-ethoxyprop-2-enoic acid is sourced from PubChem (CID 70596802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).