N-(1-chloro-3-phenylpropan-2-yl)-3,3-dimethylbutanamide

C15H22ClNO — CID 114300429

IUPACN-(1-chloro-3-phenylpropan-2-yl)-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)NC(CCl)Cc1ccccc1
InChIInChI=1S/C15H22ClNO/c1-15(2,3)10-14(18)17-13(11-16)9-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,17,18)
InChIKeySKPJYHAQIVUXDV-UHFFFAOYSA-N
MW267.80 g/mol
LogP3.39
Rot. Bonds5

About N-(1-chloro-3-phenylpropan-2-yl)-3,3-dimethylbutanamide

N-(1-chloro-3-phenylpropan-2-yl)-3,3-dimethylbutanamide (PubChem CID 114300429) has the molecular formula C15H22ClNO and a molecular weight of 267.80 g/mol. Its IUPAC name is N-(1-chloro-3-phenylpropan-2-yl)-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-(1-chloro-3-phenylpropan-2-yl)-3,3-dimethylbutanamide
PubChem CID114300429
Molecular FormulaC15H22ClNO
Molecular Weight267.80 g/mol
Exact Mass267.14
IUPAC NameN-(1-chloro-3-phenylpropan-2-yl)-3,3-dimethylbutanamide
SMILESCC(C)(C)CC(=O)NC(CCl)Cc1ccccc1
InChIInChI=1S/C15H22ClNO/c1-15(2,3)10-14(18)17-13(11-16)9-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,17,18)
InChIKeySKPJYHAQIVUXDV-UHFFFAOYSA-N
XLogP3.39
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.80
LogP ≤ 53.39
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-(1-chloro-3-phenylpropan-2-yl)-2-(3-methylphenyl)acetamide
CID 114300302
4-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2,2-dimethyl-4-oxobutanoic acid
CID 107862064
3,3,3-trifluoro-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]propanamide
CID 95040090
(2S)-2-amino-N-[(2S)-1-[[(2S)-1-chloro-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]propanamide
CID 101012552
3,3-dimethyl-N-(1-phenylethyl)butanamide
CID 5156149
N-(1-chloro-3-phenylpropan-2-yl)cyclopentanecarboxamide
CID 113272332
N-(1-chloro-3-phenylpropan-2-yl)-3,4-difluorobenzamide
CID 74554933
ethyl (2S,4S)-4-(3,3-dimethylbutanoylamino)-2-(hydroxymethyl)-5-(4-phenylphenyl)pentanoate
CID 118952215
3-amino-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-5,5-dimethylhexanamide
CID 107863107
N-[2-(dimethylamino)-3-phenylpropyl]-3,3-dimethylbutanamide
CID 47007668
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3,4,4-trimethylpentanamide
CID 107861443
N,N'-bis[(2S)-1-hydroxy-3-phenylpropan-2-yl]butanediamide
CID 102096047

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-3-phenylpropan-2-yl)-3,3-dimethylbutanamide?
The IUPAC name of N-(1-chloro-3-phenylpropan-2-yl)-3,3-dimethylbutanamide (CID 114300429) is N-(1-chloro-3-phenylpropan-2-yl)-3,3-dimethylbutanamide.
What is the SMILES notation for N-(1-chloro-3-phenylpropan-2-yl)-3,3-dimethylbutanamide?
The canonical SMILES for N-(1-chloro-3-phenylpropan-2-yl)-3,3-dimethylbutanamide is CC(C)(C)CC(=O)NC(CCl)Cc1ccccc1.
What is the InChIKey of N-(1-chloro-3-phenylpropan-2-yl)-3,3-dimethylbutanamide?
The InChIKey is SKPJYHAQIVUXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO/c1-15(2,3)10-14(18)17-13(11-16)9-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,17,18).
What are the key properties of N-(1-chloro-3-phenylpropan-2-yl)-3,3-dimethylbutanamide?
N-(1-chloro-3-phenylpropan-2-yl)-3,3-dimethylbutanamide has a molecular weight of 267.80 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-3-phenylpropan-2-yl)-3,3-dimethylbutanamide is sourced from PubChem (CID 114300429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).