4,4-dichloro-3-phenyl-N-propan-2-ylbutanamide

C13H17Cl2NO — CID 11265788

IUPAC4,4-dichloro-3-phenyl-N-propan-2-ylbutanamide
SMILESCC(C)NC(=O)CC(c1ccccc1)C(Cl)Cl
InChIInChI=1S/C13H17Cl2NO/c1-9(2)16-12(17)8-11(13(14)15)10-6-4-3-5-7-10/h3-7,9,11,13H,8H2,1-2H3,(H,16,17)
InChIKeyXIUSSKRQLYLPGO-UHFFFAOYSA-N
MW274.19 g/mol
LogP3.49
Rot. Bonds5

About 4,4-dichloro-3-phenyl-N-propan-2-ylbutanamide

4,4-dichloro-3-phenyl-N-propan-2-ylbutanamide (PubChem CID 11265788) has the molecular formula C13H17Cl2NO and a molecular weight of 274.19 g/mol. Its IUPAC name is 4,4-dichloro-3-phenyl-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name4,4-dichloro-3-phenyl-N-propan-2-ylbutanamide
PubChem CID11265788
Molecular FormulaC13H17Cl2NO
Molecular Weight274.19 g/mol
Exact Mass273.07
IUPAC Name4,4-dichloro-3-phenyl-N-propan-2-ylbutanamide
SMILESCC(C)NC(=O)CC(c1ccccc1)C(Cl)Cl
InChIInChI=1S/C13H17Cl2NO/c1-9(2)16-12(17)8-11(13(14)15)10-6-4-3-5-7-10/h3-7,9,11,13H,8H2,1-2H3,(H,16,17)
InChIKeyXIUSSKRQLYLPGO-UHFFFAOYSA-N
XLogP3.49
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.19
LogP ≤ 53.49
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

4-methyl-3-phenylpentanoic acid
CID 3249521
2-methyl-3-[(4-methyl-3-phenylpentanoyl)amino]propanoic acid
CID 75513474
4-methyl-3-phenylpentanamide
CID 66616845
4-(methylamino)-3-phenylpentanoic acid;hydrochloride
CID 13300364
3-phenyl-N-(1-phenylethyl)butanamide
CID 85158546
[2-oxo-2-(propan-2-ylamino)ethyl] 2,2-diphenylacetate
CID 2520764
2,2-dichloro-N-(1-phenylethyl)acetamide
CID 2841890
N-[(2R)-2-(ethylamino)propyl]-4-methyl-3-phenylpentanamide
CID 120654213
4-methyl-N-[3-(methylamino)propyl]-3-phenylpentanamide;hydrochloride
CID 119429836
(2R)-2-[[5-oxo-5-(propan-2-ylamino)pentanoyl]amino]-2-phenylacetic acid
CID 119367976
[2-(benzhydrylamino)-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 9048967
(3S)-4,4,4-trichloro-3-hydroxy-N-[(1R)-1-phenylethyl]butanamide
CID 2412800

Frequently Asked Questions

What is the IUPAC name of 4,4-dichloro-3-phenyl-N-propan-2-ylbutanamide?
The IUPAC name of 4,4-dichloro-3-phenyl-N-propan-2-ylbutanamide (CID 11265788) is 4,4-dichloro-3-phenyl-N-propan-2-ylbutanamide.
What is the SMILES notation for 4,4-dichloro-3-phenyl-N-propan-2-ylbutanamide?
The canonical SMILES for 4,4-dichloro-3-phenyl-N-propan-2-ylbutanamide is CC(C)NC(=O)CC(c1ccccc1)C(Cl)Cl.
What is the InChIKey of 4,4-dichloro-3-phenyl-N-propan-2-ylbutanamide?
The InChIKey is XIUSSKRQLYLPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO/c1-9(2)16-12(17)8-11(13(14)15)10-6-4-3-5-7-10/h3-7,9,11,13H,8H2,1-2H3,(H,16,17).
What are the key properties of 4,4-dichloro-3-phenyl-N-propan-2-ylbutanamide?
4,4-dichloro-3-phenyl-N-propan-2-ylbutanamide has a molecular weight of 274.19 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dichloro-3-phenyl-N-propan-2-ylbutanamide is sourced from PubChem (CID 11265788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).