N-[(2-bromo-5-chlorophenyl)methyl]-N-methyl-3-phenylprop-2-ynamide

C17H13BrClNO — CID 135076114

IUPACN-[(2-bromo-5-chlorophenyl)methyl]-N-methyl-3-phenylprop-2-ynamide
SMILESCN(Cc1cc(Cl)ccc1Br)C(=O)C#Cc1ccccc1
InChIInChI=1S/C17H13BrClNO/c1-20(12-14-11-15(19)8-9-16(14)18)17(21)10-7-13-5-3-2-4-6-13/h2-6,8-9,11H,12H2,1H3
InChIKeyKLMUDQLOXONHEG-UHFFFAOYSA-N
MW362.65 g/mol
LogP4.11
Rot. Bonds2

About N-[(2-bromo-5-chlorophenyl)methyl]-N-methyl-3-phenylprop-2-ynamide

N-[(2-bromo-5-chlorophenyl)methyl]-N-methyl-3-phenylprop-2-ynamide (PubChem CID 135076114) has the molecular formula C17H13BrClNO and a molecular weight of 362.65 g/mol. Its IUPAC name is N-[(2-bromo-5-chlorophenyl)methyl]-N-methyl-3-phenylprop-2-ynamide.

Molecular Properties

Compound NameN-[(2-bromo-5-chlorophenyl)methyl]-N-methyl-3-phenylprop-2-ynamide
PubChem CID135076114
Molecular FormulaC17H13BrClNO
Molecular Weight362.65 g/mol
Exact Mass360.99
IUPAC NameN-[(2-bromo-5-chlorophenyl)methyl]-N-methyl-3-phenylprop-2-ynamide
SMILESCN(Cc1cc(Cl)ccc1Br)C(=O)C#Cc1ccccc1
InChIInChI=1S/C17H13BrClNO/c1-20(12-14-11-15(19)8-9-16(14)18)17(21)10-7-13-5-3-2-4-6-13/h2-6,8-9,11H,12H2,1H3
InChIKeyKLMUDQLOXONHEG-UHFFFAOYSA-N
XLogP4.11
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.65
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chlorophenyl)methyl]-N-methyl-3-phenylprop-2-ynamide
CID 71419496
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-3-phenylprop-2-ynamide
CID 54984428
N-[(5-chloro-2-fluorophenyl)methyl]-1-cyano-N-methylformamide
CID 115172372
N-(2-bromo-5-chlorophenyl)-3-phenylprop-2-ynamide
CID 81271695
3-(3-chlorophenyl)-N-methyl-N-(2-thiophen-2-ylethyl)prop-2-ynamide
CID 68941168
N-[(2-aminophenyl)methyl]-2-bromo-4-chloro-N-methylbenzamide
CID 107986287
3-(3-chlorophenyl)-N-methyl-N-(2-pyridin-2-ylethyl)prop-2-ynamide
CID 68941571
2-[(2-bromo-5-chlorophenyl)methyl-cyclopropylamino]acetic acid
CID 66156694
N-[(2-bromophenyl)methyl]-2,6-dichloro-N-methylbenzamide
CID 60630835
2-[(2-bromo-5-chlorophenyl)methyl]butanoic acid
CID 58222118
N-[(2-bromophenyl)methyl]-3-cyano-N-methylbenzamide
CID 34867585
2-[(2-bromo-5-chlorophenyl)methylamino]benzoic acid
CID 66159480

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-chlorophenyl)methyl]-N-methyl-3-phenylprop-2-ynamide?
The IUPAC name of N-[(2-bromo-5-chlorophenyl)methyl]-N-methyl-3-phenylprop-2-ynamide (CID 135076114) is N-[(2-bromo-5-chlorophenyl)methyl]-N-methyl-3-phenylprop-2-ynamide.
What is the SMILES notation for N-[(2-bromo-5-chlorophenyl)methyl]-N-methyl-3-phenylprop-2-ynamide?
The canonical SMILES for N-[(2-bromo-5-chlorophenyl)methyl]-N-methyl-3-phenylprop-2-ynamide is CN(Cc1cc(Cl)ccc1Br)C(=O)C#Cc1ccccc1.
What is the InChIKey of N-[(2-bromo-5-chlorophenyl)methyl]-N-methyl-3-phenylprop-2-ynamide?
The InChIKey is KLMUDQLOXONHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrClNO/c1-20(12-14-11-15(19)8-9-16(14)18)17(21)10-7-13-5-3-2-4-6-13/h2-6,8-9,11H,12H2,1H3.
What are the key properties of N-[(2-bromo-5-chlorophenyl)methyl]-N-methyl-3-phenylprop-2-ynamide?
N-[(2-bromo-5-chlorophenyl)methyl]-N-methyl-3-phenylprop-2-ynamide has a molecular weight of 362.65 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-chlorophenyl)methyl]-N-methyl-3-phenylprop-2-ynamide is sourced from PubChem (CID 135076114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).