N-(3-chloroprop-2-enoxy)-1-(3-methylphenyl)ethenamine

C12H14ClNO — CID 57046392

IUPACN-(3-chloroprop-2-enoxy)-1-(3-methylphenyl)ethenamine
SMILESC=C(NOCC=CCl)c1cccc(C)c1
InChIInChI=1S/C12H14ClNO/c1-10-5-3-6-12(9-10)11(2)14-15-8-4-7-13/h3-7,9,14H,2,8H2,1H3
InChIKeyFOZNYSRNOXAXQX-UHFFFAOYSA-N
MW223.70 g/mol
LogP3.24
Rot. Bonds5

About N-(3-chloroprop-2-enoxy)-1-(3-methylphenyl)ethenamine

N-(3-chloroprop-2-enoxy)-1-(3-methylphenyl)ethenamine (PubChem CID 57046392) has the molecular formula C12H14ClNO and a molecular weight of 223.70 g/mol. Its IUPAC name is N-(3-chloroprop-2-enoxy)-1-(3-methylphenyl)ethenamine.

Molecular Properties

Compound NameN-(3-chloroprop-2-enoxy)-1-(3-methylphenyl)ethenamine
PubChem CID57046392
Molecular FormulaC12H14ClNO
Molecular Weight223.70 g/mol
Exact Mass223.08
IUPAC NameN-(3-chloroprop-2-enoxy)-1-(3-methylphenyl)ethenamine
SMILESC=C(NOCC=CCl)c1cccc(C)c1
InChIInChI=1S/C12H14ClNO/c1-10-5-3-6-12(9-10)11(2)14-15-8-4-7-13/h3-7,9,14H,2,8H2,1H3
InChIKeyFOZNYSRNOXAXQX-UHFFFAOYSA-N
XLogP3.24
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.70
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloroprop-2-enoxy)-1-(3-methylphenyl)ethenamine?
The IUPAC name of N-(3-chloroprop-2-enoxy)-1-(3-methylphenyl)ethenamine (CID 57046392) is N-(3-chloroprop-2-enoxy)-1-(3-methylphenyl)ethenamine.
What is the SMILES notation for N-(3-chloroprop-2-enoxy)-1-(3-methylphenyl)ethenamine?
The canonical SMILES for N-(3-chloroprop-2-enoxy)-1-(3-methylphenyl)ethenamine is C=C(NOCC=CCl)c1cccc(C)c1.
What is the InChIKey of N-(3-chloroprop-2-enoxy)-1-(3-methylphenyl)ethenamine?
The InChIKey is FOZNYSRNOXAXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO/c1-10-5-3-6-12(9-10)11(2)14-15-8-4-7-13/h3-7,9,14H,2,8H2,1H3.
What are the key properties of N-(3-chloroprop-2-enoxy)-1-(3-methylphenyl)ethenamine?
N-(3-chloroprop-2-enoxy)-1-(3-methylphenyl)ethenamine has a molecular weight of 223.70 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloroprop-2-enoxy)-1-(3-methylphenyl)ethenamine is sourced from PubChem (CID 57046392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).