2-chloro-N-(2-methyl-6-propan-2-ylphenyl)-N-prop-2-ynylacetamide

C15H18ClNO — CID 21487534

IUPAC2-chloro-N-(2-methyl-6-propan-2-ylphenyl)-N-prop-2-ynylacetamide
SMILESC#CCN(C(=O)CCl)c1c(C)cccc1C(C)C
InChIInChI=1S/C15H18ClNO/c1-5-9-17(14(18)10-16)15-12(4)7-6-8-13(15)11(2)3/h1,6-8,11H,9-10H2,2-4H3
InChIKeyAFJASOHONIBVGJ-UHFFFAOYSA-N
MW263.77 g/mol
LogP3.32
Rot. Bonds4

About 2-chloro-N-(2-methyl-6-propan-2-ylphenyl)-N-prop-2-ynylacetamide

2-chloro-N-(2-methyl-6-propan-2-ylphenyl)-N-prop-2-ynylacetamide (PubChem CID 21487534) has the molecular formula C15H18ClNO and a molecular weight of 263.77 g/mol. Its IUPAC name is 2-chloro-N-(2-methyl-6-propan-2-ylphenyl)-N-prop-2-ynylacetamide.

Molecular Properties

Compound Name2-chloro-N-(2-methyl-6-propan-2-ylphenyl)-N-prop-2-ynylacetamide
PubChem CID21487534
Molecular FormulaC15H18ClNO
Molecular Weight263.77 g/mol
Exact Mass263.11
IUPAC Name2-chloro-N-(2-methyl-6-propan-2-ylphenyl)-N-prop-2-ynylacetamide
SMILESC#CCN(C(=O)CCl)c1c(C)cccc1C(C)C
InChIInChI=1S/C15H18ClNO/c1-5-9-17(14(18)10-16)15-12(4)7-6-8-13(15)11(2)3/h1,6-8,11H,9-10H2,2-4H3
InChIKeyAFJASOHONIBVGJ-UHFFFAOYSA-N
XLogP3.32
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.77
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(N-acetyl-2-methyl-6-propan-2-ylanilino)-N,N-diethylacetamide
CID 113170295
N-(2,6-dimethylphenyl)-N-prop-2-ynylbut-2-ynamide
CID 20510050
2-chloro-N-(2,6-dimethylphenyl)-N-(1-hydroxypropan-2-yl)acetamide
CID 19855646
N-(2-methyl-6-propan-2-ylphenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)acetamide
CID 113170241
3-(2,6-dimethyl-N-prop-2-ynylanilino)propanoic acid
CID 82320215
2-(N-(2-chloroacetyl)-2,6-dimethylanilino)-N-methoxy-N-methylacetamide
CID 12810715
methyl (2R)-2-(N-(2-chloroacetyl)-2,6-dimethylanilino)propanoate
CID 169090005
3-(N-acetyl-2-methyl-6-propan-2-ylanilino)-N-[2-(dimethylamino)ethyl]propanamide
CID 113126259
2-chloro-N-(1-methoxyethyl)-N-(2-methoxy-6-propan-2-ylphenyl)acetamide
CID 21299004
2-chloro-N-(2,6-dimethylphenyl)-N-(2-oxo-2-piperidin-1-ylethyl)acetamide
CID 70581631
N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 113170254
2-chloro-N-(2-methyl-6-propan-2-yloxyphenyl)-N-(2-methylpropoxymethyl)acetamide
CID 21299001

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-methyl-6-propan-2-ylphenyl)-N-prop-2-ynylacetamide?
The IUPAC name of 2-chloro-N-(2-methyl-6-propan-2-ylphenyl)-N-prop-2-ynylacetamide (CID 21487534) is 2-chloro-N-(2-methyl-6-propan-2-ylphenyl)-N-prop-2-ynylacetamide.
What is the SMILES notation for 2-chloro-N-(2-methyl-6-propan-2-ylphenyl)-N-prop-2-ynylacetamide?
The canonical SMILES for 2-chloro-N-(2-methyl-6-propan-2-ylphenyl)-N-prop-2-ynylacetamide is C#CCN(C(=O)CCl)c1c(C)cccc1C(C)C.
What is the InChIKey of 2-chloro-N-(2-methyl-6-propan-2-ylphenyl)-N-prop-2-ynylacetamide?
The InChIKey is AFJASOHONIBVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO/c1-5-9-17(14(18)10-16)15-12(4)7-6-8-13(15)11(2)3/h1,6-8,11H,9-10H2,2-4H3.
What are the key properties of 2-chloro-N-(2-methyl-6-propan-2-ylphenyl)-N-prop-2-ynylacetamide?
2-chloro-N-(2-methyl-6-propan-2-ylphenyl)-N-prop-2-ynylacetamide has a molecular weight of 263.77 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-methyl-6-propan-2-ylphenyl)-N-prop-2-ynylacetamide is sourced from PubChem (CID 21487534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).