N-(2-chloro-4,4-dimethylpentyl)-4-phenylbutanamide

C17H26ClNO — CID 107156998

IUPACN-(2-chloro-4,4-dimethylpentyl)-4-phenylbutanamide
SMILESCC(C)(C)CC(Cl)CNC(=O)CCCc1ccccc1
InChIInChI=1S/C17H26ClNO/c1-17(2,3)12-15(18)13-19-16(20)11-7-10-14-8-5-4-6-9-14/h4-6,8-9,15H,7,10-13H2,1-3H3,(H,19,20)
InChIKeySCPGEHNREWUOFL-UHFFFAOYSA-N
MW295.85 g/mol
LogP4.17
Rot. Bonds7

About N-(2-chloro-4,4-dimethylpentyl)-4-phenylbutanamide

N-(2-chloro-4,4-dimethylpentyl)-4-phenylbutanamide (PubChem CID 107156998) has the molecular formula C17H26ClNO and a molecular weight of 295.85 g/mol. Its IUPAC name is N-(2-chloro-4,4-dimethylpentyl)-4-phenylbutanamide.

Molecular Properties

Compound NameN-(2-chloro-4,4-dimethylpentyl)-4-phenylbutanamide
PubChem CID107156998
Molecular FormulaC17H26ClNO
Molecular Weight295.85 g/mol
Exact Mass295.17
IUPAC NameN-(2-chloro-4,4-dimethylpentyl)-4-phenylbutanamide
SMILESCC(C)(C)CC(Cl)CNC(=O)CCCc1ccccc1
InChIInChI=1S/C17H26ClNO/c1-17(2,3)12-15(18)13-19-16(20)11-7-10-14-8-5-4-6-9-14/h4-6,8-9,15H,7,10-13H2,1-3H3,(H,19,20)
InChIKeySCPGEHNREWUOFL-UHFFFAOYSA-N
XLogP4.17
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.85
LogP ≤ 54.17
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

N-(2-bromo-4,4-dimethylpentyl)-3-phenylpropanamide
CID 107156726
N-(3-hydroxy-2-methylpropyl)-4-phenylbutanamide
CID 65037096
N-(2-methylpropyl)-5-phenylpentanamide
CID 110297876
(2S)-2-hydroxy-3-(4-phenylbutanoylamino)propanoic acid
CID 114006473
N-(2-chloro-4,4-dimethylpentyl)heptanamide
CID 107156793
N-(2-chloro-4,4-dimethylpentyl)-2-(3-fluorophenyl)acetamide
CID 107157057
2,2-dimethyl-3-(4-phenylbutanoylamino)propanoic acid
CID 81370076
N-(2,3-dihydroxypropyl)-4-phenylbutanamide
CID 66177076
2-phenyl-3-(4-phenylbutanoylamino)propanoic acid
CID 119254757
4-phenyl-N-(2-phenylethyl)butanamide;propane
CID 143447835
4-phenyl-N-prop-2-ynylbutanamide
CID 60769101
N-[2-(diethylamino)propyl]-5-phenylpentanamide
CID 110301504

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4,4-dimethylpentyl)-4-phenylbutanamide?
The IUPAC name of N-(2-chloro-4,4-dimethylpentyl)-4-phenylbutanamide (CID 107156998) is N-(2-chloro-4,4-dimethylpentyl)-4-phenylbutanamide.
What is the SMILES notation for N-(2-chloro-4,4-dimethylpentyl)-4-phenylbutanamide?
The canonical SMILES for N-(2-chloro-4,4-dimethylpentyl)-4-phenylbutanamide is CC(C)(C)CC(Cl)CNC(=O)CCCc1ccccc1.
What is the InChIKey of N-(2-chloro-4,4-dimethylpentyl)-4-phenylbutanamide?
The InChIKey is SCPGEHNREWUOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26ClNO/c1-17(2,3)12-15(18)13-19-16(20)11-7-10-14-8-5-4-6-9-14/h4-6,8-9,15H,7,10-13H2,1-3H3,(H,19,20).
What are the key properties of N-(2-chloro-4,4-dimethylpentyl)-4-phenylbutanamide?
N-(2-chloro-4,4-dimethylpentyl)-4-phenylbutanamide has a molecular weight of 295.85 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4,4-dimethylpentyl)-4-phenylbutanamide is sourced from PubChem (CID 107156998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).