N-[(4-bromo-2-chlorophenyl)methyl]-N-prop-2-enylprop-2-enamide

C13H13BrClNO — CID 171477367

IUPACN-[(4-bromo-2-chlorophenyl)methyl]-N-prop-2-enylprop-2-enamide
SMILESC=CCN(Cc1ccc(Br)cc1Cl)C(=O)C=C
InChIInChI=1S/C13H13BrClNO/c1-3-7-16(13(17)4-2)9-10-5-6-11(14)8-12(10)15/h3-6,8H,1-2,7,9H2
InChIKeySQFGAELYNFBDMD-UHFFFAOYSA-N
MW314.61 g/mol
LogP3.80
Rot. Bonds5

About N-[(4-bromo-2-chlorophenyl)methyl]-N-prop-2-enylprop-2-enamide

N-[(4-bromo-2-chlorophenyl)methyl]-N-prop-2-enylprop-2-enamide (PubChem CID 171477367) has the molecular formula C13H13BrClNO and a molecular weight of 314.61 g/mol. Its IUPAC name is N-[(4-bromo-2-chlorophenyl)methyl]-N-prop-2-enylprop-2-enamide.

Molecular Properties

Compound NameN-[(4-bromo-2-chlorophenyl)methyl]-N-prop-2-enylprop-2-enamide
PubChem CID171477367
Molecular FormulaC13H13BrClNO
Molecular Weight314.61 g/mol
Exact Mass312.99
IUPAC NameN-[(4-bromo-2-chlorophenyl)methyl]-N-prop-2-enylprop-2-enamide
SMILESC=CCN(Cc1ccc(Br)cc1Cl)C(=O)C=C
InChIInChI=1S/C13H13BrClNO/c1-3-7-16(13(17)4-2)9-10-5-6-11(14)8-12(10)15/h3-6,8H,1-2,7,9H2
InChIKeySQFGAELYNFBDMD-UHFFFAOYSA-N
XLogP3.80
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.61
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(4-bromo-2-chlorophenyl)methyl-prop-2-enylamino]acetate
CID 113228495
2-[(4-bromo-2-chlorobenzoyl)-prop-2-enylamino]acetic acid
CID 79263555
N-[(2,4-dichlorophenyl)methyl]-N-prop-2-enylprop-2-en-1-amine
CID 3936376
2-[(4-bromo-2-chlorophenyl)methyl-ethylamino]-N-ethylacetamide
CID 48935568
N-[(4-bromo-2-chlorophenyl)methyl]-N-methylpropan-1-amine
CID 115598263
methyl 3-[(4-bromo-2-chlorophenyl)methyl-methylamino]propanoate
CID 115605565
2-[N-[(4-bromo-2-chlorophenyl)methyl]anilino]acetic acid
CID 104573758
2-[(4-bromo-2-chlorophenyl)methyl-propan-2-ylamino]acetamide
CID 48935476
(E)-N-[(5-bromo-2-fluorophenyl)methyl]-3-[4-(dimethylsulfamoyl)phenyl]-N-prop-2-enylprop-2-enamide
CID 60611760
N-[(5-bromo-2-fluorophenyl)methyl]-3-[4-(dimethylsulfamoyl)phenyl]-N-prop-2-enylprop-2-enamide
CID 76879026
3-[(4-bromo-2-chlorophenyl)methyl-ethylamino]butanoic acid
CID 113471092
5-bromo-N-[(5-chlorothiophen-2-yl)methyl]-2-methyl-N-prop-2-enylbenzamide
CID 65311698

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-chlorophenyl)methyl]-N-prop-2-enylprop-2-enamide?
The IUPAC name of N-[(4-bromo-2-chlorophenyl)methyl]-N-prop-2-enylprop-2-enamide (CID 171477367) is N-[(4-bromo-2-chlorophenyl)methyl]-N-prop-2-enylprop-2-enamide.
What is the SMILES notation for N-[(4-bromo-2-chlorophenyl)methyl]-N-prop-2-enylprop-2-enamide?
The canonical SMILES for N-[(4-bromo-2-chlorophenyl)methyl]-N-prop-2-enylprop-2-enamide is C=CCN(Cc1ccc(Br)cc1Cl)C(=O)C=C.
What is the InChIKey of N-[(4-bromo-2-chlorophenyl)methyl]-N-prop-2-enylprop-2-enamide?
The InChIKey is SQFGAELYNFBDMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrClNO/c1-3-7-16(13(17)4-2)9-10-5-6-11(14)8-12(10)15/h3-6,8H,1-2,7,9H2.
What are the key properties of N-[(4-bromo-2-chlorophenyl)methyl]-N-prop-2-enylprop-2-enamide?
N-[(4-bromo-2-chlorophenyl)methyl]-N-prop-2-enylprop-2-enamide has a molecular weight of 314.61 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-chlorophenyl)methyl]-N-prop-2-enylprop-2-enamide is sourced from PubChem (CID 171477367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).