3-chloro-N-[(2-hydroxyphenyl)methyl]-N,2,2-trimethylpropanamide

C13H18ClNO2 — CID 63665479

IUPAC3-chloro-N-[(2-hydroxyphenyl)methyl]-N,2,2-trimethylpropanamide
SMILESCN(Cc1ccccc1O)C(=O)C(C)(C)CCl
InChIInChI=1S/C13H18ClNO2/c1-13(2,9-14)12(17)15(3)8-10-6-4-5-7-11(10)16/h4-7,16H,8-9H2,1-3H3
InChIKeyJTHQDNMKDNUHRG-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.62
Rot. Bonds4

About 3-chloro-N-[(2-hydroxyphenyl)methyl]-N,2,2-trimethylpropanamide

3-chloro-N-[(2-hydroxyphenyl)methyl]-N,2,2-trimethylpropanamide (PubChem CID 63665479) has the molecular formula C13H18ClNO2 and a molecular weight of 255.75 g/mol. Its IUPAC name is 3-chloro-N-[(2-hydroxyphenyl)methyl]-N,2,2-trimethylpropanamide.

Molecular Properties

Compound Name3-chloro-N-[(2-hydroxyphenyl)methyl]-N,2,2-trimethylpropanamide
PubChem CID63665479
Molecular FormulaC13H18ClNO2
Molecular Weight255.75 g/mol
Exact Mass255.10
IUPAC Name3-chloro-N-[(2-hydroxyphenyl)methyl]-N,2,2-trimethylpropanamide
SMILESCN(Cc1ccccc1O)C(=O)C(C)(C)CCl
InChIInChI=1S/C13H18ClNO2/c1-13(2,9-14)12(17)15(3)8-10-6-4-5-7-11(10)16/h4-7,16H,8-9H2,1-3H3
InChIKeyJTHQDNMKDNUHRG-UHFFFAOYSA-N
XLogP2.62
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2-hydroxyphenyl)methyl]-N,2,2-trimethylpropanamide?
The IUPAC name of 3-chloro-N-[(2-hydroxyphenyl)methyl]-N,2,2-trimethylpropanamide (CID 63665479) is 3-chloro-N-[(2-hydroxyphenyl)methyl]-N,2,2-trimethylpropanamide.
What is the SMILES notation for 3-chloro-N-[(2-hydroxyphenyl)methyl]-N,2,2-trimethylpropanamide?
The canonical SMILES for 3-chloro-N-[(2-hydroxyphenyl)methyl]-N,2,2-trimethylpropanamide is CN(Cc1ccccc1O)C(=O)C(C)(C)CCl.
What is the InChIKey of 3-chloro-N-[(2-hydroxyphenyl)methyl]-N,2,2-trimethylpropanamide?
The InChIKey is JTHQDNMKDNUHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-13(2,9-14)12(17)15(3)8-10-6-4-5-7-11(10)16/h4-7,16H,8-9H2,1-3H3.
What are the key properties of 3-chloro-N-[(2-hydroxyphenyl)methyl]-N,2,2-trimethylpropanamide?
3-chloro-N-[(2-hydroxyphenyl)methyl]-N,2,2-trimethylpropanamide has a molecular weight of 255.75 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2-hydroxyphenyl)methyl]-N,2,2-trimethylpropanamide is sourced from PubChem (CID 63665479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).