3-chloro-N-[2,4-di(propan-2-yl)phenyl]-2,2-dimethylpropanamide

C17H26ClNO — CID 63680547

IUPAC3-chloro-N-[2,4-di(propan-2-yl)phenyl]-2,2-dimethylpropanamide
SMILESCC(C)c1ccc(NC(=O)C(C)(C)CCl)c(C(C)C)c1
InChIInChI=1S/C17H26ClNO/c1-11(2)13-7-8-15(14(9-13)12(3)4)19-16(20)17(5,6)10-18/h7-9,11-12H,10H2,1-6H3,(H,19,20)
InChIKeyATYYMKUUTFXUMV-UHFFFAOYSA-N
MW295.85 g/mol
LogP5.14
Rot. Bonds5

About 3-chloro-N-[2,4-di(propan-2-yl)phenyl]-2,2-dimethylpropanamide

3-chloro-N-[2,4-di(propan-2-yl)phenyl]-2,2-dimethylpropanamide (PubChem CID 63680547) has the molecular formula C17H26ClNO and a molecular weight of 295.85 g/mol. Its IUPAC name is 3-chloro-N-[2,4-di(propan-2-yl)phenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-chloro-N-[2,4-di(propan-2-yl)phenyl]-2,2-dimethylpropanamide
PubChem CID63680547
Molecular FormulaC17H26ClNO
Molecular Weight295.85 g/mol
Exact Mass295.17
IUPAC Name3-chloro-N-[2,4-di(propan-2-yl)phenyl]-2,2-dimethylpropanamide
SMILESCC(C)c1ccc(NC(=O)C(C)(C)CCl)c(C(C)C)c1
InChIInChI=1S/C17H26ClNO/c1-11(2)13-7-8-15(14(9-13)12(3)4)19-16(20)17(5,6)10-18/h7-9,11-12H,10H2,1-6H3,(H,19,20)
InChIKeyATYYMKUUTFXUMV-UHFFFAOYSA-N
XLogP5.14
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.85
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-[2,4-di(propan-2-yl)phenyl]pentanamide
CID 43698416
(2S)-2-amino-N-[2,4-di(propan-2-yl)phenyl]propanamide;hydrochloride
CID 119288317
3-amino-N-[2,4-di(propan-2-yl)phenyl]propanamide
CID 43705485
3-amino-N-[2,4-di(propan-2-yl)phenyl]-2-methylpropanamide
CID 55105659
N-(2-butan-2-ylphenyl)-3-chloro-2,2-dimethylpropanamide
CID 55247136
1-(aminomethyl)-N-[2,4-di(propan-2-yl)phenyl]cyclopropane-1-carboxamide
CID 115452440
N-[2,4-di(propan-2-yl)phenyl]-3-(ethylamino)-2-methylpropanamide
CID 62852532
2-(cyclopropylmethylamino)-N-[2,4-di(propan-2-yl)phenyl]acetamide
CID 60866035
2-chloro-N-[2,5-di(propan-2-yl)phenyl]acetamide
CID 155581097
N-(2-bromo-4-chlorophenyl)-3-chloro-2,2-dimethylpropanamide
CID 81264003
3-amino-N-[2,4-di(propan-2-yl)phenyl]-2-methoxypropanamide
CID 106111576
4-[(3-chloro-2,2-dimethylpropanoyl)amino]-3-methylbenzoic acid
CID 55245426

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2,4-di(propan-2-yl)phenyl]-2,2-dimethylpropanamide?
The IUPAC name of 3-chloro-N-[2,4-di(propan-2-yl)phenyl]-2,2-dimethylpropanamide (CID 63680547) is 3-chloro-N-[2,4-di(propan-2-yl)phenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-chloro-N-[2,4-di(propan-2-yl)phenyl]-2,2-dimethylpropanamide?
The canonical SMILES for 3-chloro-N-[2,4-di(propan-2-yl)phenyl]-2,2-dimethylpropanamide is CC(C)c1ccc(NC(=O)C(C)(C)CCl)c(C(C)C)c1.
What is the InChIKey of 3-chloro-N-[2,4-di(propan-2-yl)phenyl]-2,2-dimethylpropanamide?
The InChIKey is ATYYMKUUTFXUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClNO/c1-11(2)13-7-8-15(14(9-13)12(3)4)19-16(20)17(5,6)10-18/h7-9,11-12H,10H2,1-6H3,(H,19,20).
What are the key properties of 3-chloro-N-[2,4-di(propan-2-yl)phenyl]-2,2-dimethylpropanamide?
3-chloro-N-[2,4-di(propan-2-yl)phenyl]-2,2-dimethylpropanamide has a molecular weight of 295.85 g/mol, XLogP of 5.14, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2,4-di(propan-2-yl)phenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 63680547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).