2-chloro-1-[4-(dimethylamino)phenyl]-4,4-dimethylpentan-3-one

C15H22ClNO — CID 82184945

IUPAC2-chloro-1-[4-(dimethylamino)phenyl]-4,4-dimethylpentan-3-one
SMILESCN(C)c1ccc(CC(Cl)C(=O)C(C)(C)C)cc1
InChIInChI=1S/C15H22ClNO/c1-15(2,3)14(18)13(16)10-11-6-8-12(9-7-11)17(4)5/h6-9,13H,10H2,1-5H3
InChIKeyGFPLJAFNIIMEDG-UHFFFAOYSA-N
MW267.80 g/mol
LogP3.52
Rot. Bonds4

About 2-chloro-1-[4-(dimethylamino)phenyl]-4,4-dimethylpentan-3-one

2-chloro-1-[4-(dimethylamino)phenyl]-4,4-dimethylpentan-3-one (PubChem CID 82184945) has the molecular formula C15H22ClNO and a molecular weight of 267.80 g/mol. Its IUPAC name is 2-chloro-1-[4-(dimethylamino)phenyl]-4,4-dimethylpentan-3-one.

Molecular Properties

Compound Name2-chloro-1-[4-(dimethylamino)phenyl]-4,4-dimethylpentan-3-one
PubChem CID82184945
Molecular FormulaC15H22ClNO
Molecular Weight267.80 g/mol
Exact Mass267.14
IUPAC Name2-chloro-1-[4-(dimethylamino)phenyl]-4,4-dimethylpentan-3-one
SMILESCN(C)c1ccc(CC(Cl)C(=O)C(C)(C)C)cc1
InChIInChI=1S/C15H22ClNO/c1-15(2,3)14(18)13(16)10-11-6-8-12(9-7-11)17(4)5/h6-9,13H,10H2,1-5H3
InChIKeyGFPLJAFNIIMEDG-UHFFFAOYSA-N
XLogP3.52
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.80
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4,4-dimethyl-1-phenylpentan-3-one
CID 82184980
2-chloro-1-(4-ethoxyphenyl)-4,4-dimethylpentan-3-one
CID 82184966
2-(4-tert-butylphenyl)-3-[4-(dimethylamino)phenyl]propanoic acid
CID 82141249
2-[[4-(dimethylamino)phenyl]methyl]propanedioic acid
CID 15120645
2-(aminomethyl)-N-tert-butyl-3-[4-(dimethylamino)phenyl]propanamide
CID 62082409
(2R)-2-(aminomethyl)-3-[4-(dimethylamino)phenyl]propanoic acid
CID 42079765
3-[4-(dimethylamino)phenyl]-N-hydroxy-2-methylpropanamide
CID 20684753
3-[4-(dimethylamino)phenyl]-2-(methylamino)propanoic acid
CID 69460954
3-(4-cyanophenyl)-2-[4-(dimethylamino)phenyl]propanoic acid
CID 82141019
4-[(2S)-2-amino-3-fluoropropyl]-N,N-dimethylaniline
CID 89225584
4-amino-5-[4-(dimethylamino)phenyl]pentanoic acid
CID 55154057
2-cyclopropyl-3-[4-(dimethylamino)phenyl]propanoic acid
CID 170903926

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[4-(dimethylamino)phenyl]-4,4-dimethylpentan-3-one?
The IUPAC name of 2-chloro-1-[4-(dimethylamino)phenyl]-4,4-dimethylpentan-3-one (CID 82184945) is 2-chloro-1-[4-(dimethylamino)phenyl]-4,4-dimethylpentan-3-one.
What is the SMILES notation for 2-chloro-1-[4-(dimethylamino)phenyl]-4,4-dimethylpentan-3-one?
The canonical SMILES for 2-chloro-1-[4-(dimethylamino)phenyl]-4,4-dimethylpentan-3-one is CN(C)c1ccc(CC(Cl)C(=O)C(C)(C)C)cc1.
What is the InChIKey of 2-chloro-1-[4-(dimethylamino)phenyl]-4,4-dimethylpentan-3-one?
The InChIKey is GFPLJAFNIIMEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO/c1-15(2,3)14(18)13(16)10-11-6-8-12(9-7-11)17(4)5/h6-9,13H,10H2,1-5H3.
What are the key properties of 2-chloro-1-[4-(dimethylamino)phenyl]-4,4-dimethylpentan-3-one?
2-chloro-1-[4-(dimethylamino)phenyl]-4,4-dimethylpentan-3-one has a molecular weight of 267.80 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[4-(dimethylamino)phenyl]-4,4-dimethylpentan-3-one is sourced from PubChem (CID 82184945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).