N-(3-chlorophenyl)-N-methyl-3-phenylprop-2-ynamide

C16H12ClNO — CID 135076720

IUPACN-(3-chlorophenyl)-N-methyl-3-phenylprop-2-ynamide
SMILESCN(C(=O)C#Cc1ccccc1)c1cccc(Cl)c1
InChIInChI=1S/C16H12ClNO/c1-18(15-9-5-8-14(17)12-15)16(19)11-10-13-6-3-2-4-7-13/h2-9,12H,1H3
InChIKeyIXDMXMPVWWHWJR-UHFFFAOYSA-N
MW269.73 g/mol
LogP3.35
Rot. Bonds1

About N-(3-chlorophenyl)-N-methyl-3-phenylprop-2-ynamide

N-(3-chlorophenyl)-N-methyl-3-phenylprop-2-ynamide (PubChem CID 135076720) has the molecular formula C16H12ClNO and a molecular weight of 269.73 g/mol. Its IUPAC name is N-(3-chlorophenyl)-N-methyl-3-phenylprop-2-ynamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-N-methyl-3-phenylprop-2-ynamide
PubChem CID135076720
Molecular FormulaC16H12ClNO
Molecular Weight269.73 g/mol
Exact Mass269.06
IUPAC NameN-(3-chlorophenyl)-N-methyl-3-phenylprop-2-ynamide
SMILESCN(C(=O)C#Cc1ccccc1)c1cccc(Cl)c1
InChIInChI=1S/C16H12ClNO/c1-18(15-9-5-8-14(17)12-15)16(19)11-10-13-6-3-2-4-7-13/h2-9,12H,1H3
InChIKeyIXDMXMPVWWHWJR-UHFFFAOYSA-N
XLogP3.35
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-N-methyl-3-phenylprop-2-ynamide?
The IUPAC name of N-(3-chlorophenyl)-N-methyl-3-phenylprop-2-ynamide (CID 135076720) is N-(3-chlorophenyl)-N-methyl-3-phenylprop-2-ynamide.
What is the SMILES notation for N-(3-chlorophenyl)-N-methyl-3-phenylprop-2-ynamide?
The canonical SMILES for N-(3-chlorophenyl)-N-methyl-3-phenylprop-2-ynamide is CN(C(=O)C#Cc1ccccc1)c1cccc(Cl)c1.
What is the InChIKey of N-(3-chlorophenyl)-N-methyl-3-phenylprop-2-ynamide?
The InChIKey is IXDMXMPVWWHWJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO/c1-18(15-9-5-8-14(17)12-15)16(19)11-10-13-6-3-2-4-7-13/h2-9,12H,1H3.
What are the key properties of N-(3-chlorophenyl)-N-methyl-3-phenylprop-2-ynamide?
N-(3-chlorophenyl)-N-methyl-3-phenylprop-2-ynamide has a molecular weight of 269.73 g/mol, XLogP of 3.35, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-N-methyl-3-phenylprop-2-ynamide is sourced from PubChem (CID 135076720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).