N-[1-(3-chlorophenyl)ethyl]-3,3-dimethylbutanamide

C14H20ClNO — CID 78773548

IUPACN-[1-(3-chlorophenyl)ethyl]-3,3-dimethylbutanamide
SMILESCC(NC(=O)CC(C)(C)C)c1cccc(Cl)c1
InChIInChI=1S/C14H20ClNO/c1-10(11-6-5-7-12(15)8-11)16-13(17)9-14(2,3)4/h5-8,10H,9H2,1-4H3,(H,16,17)
InChIKeyYELXOAONUJYVFM-UHFFFAOYSA-N
MW253.77 g/mol
LogP3.95
Rot. Bonds3

About N-[1-(3-chlorophenyl)ethyl]-3,3-dimethylbutanamide

N-[1-(3-chlorophenyl)ethyl]-3,3-dimethylbutanamide (PubChem CID 78773548) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)ethyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)ethyl]-3,3-dimethylbutanamide
PubChem CID78773548
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC NameN-[1-(3-chlorophenyl)ethyl]-3,3-dimethylbutanamide
SMILESCC(NC(=O)CC(C)(C)C)c1cccc(Cl)c1
InChIInChI=1S/C14H20ClNO/c1-10(11-6-5-7-12(15)8-11)16-13(17)9-14(2,3)4/h5-8,10H,9H2,1-4H3,(H,16,17)
InChIKeyYELXOAONUJYVFM-UHFFFAOYSA-N
XLogP3.95
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.77
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-chloro-N-[1-(3-chlorophenyl)ethyl]acetamide
CID 3764710
3,3-dimethyl-N-(1-phenylethyl)butanamide
CID 5156149
N-[1-(3-chlorophenyl)ethyl]-2-(propan-2-ylamino)acetamide
CID 60640928
1-[1-(3-chlorophenyl)ethyl]-3-(2,2-dimethylpropyl)urea
CID 112839734
2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-[(1S)-1-(3-chlorophenyl)ethyl]acetamide
CID 8767844
N-[(1S)-1-(3-chlorophenyl)ethyl]-2-ethylsulfonylacetamide
CID 94090708
3-amino-N-[1-(3-chlorophenyl)ethyl]butanamide;hydrochloride
CID 119685358
2-amino-N-[1-(3-chlorophenyl)ethyl]-2-methylpropanamide
CID 61266625
N-[(1R)-1-(4-chlorophenyl)ethyl]-2-[[(1R)-1-(3-chlorophenyl)ethyl]amino]acetamide
CID 9307609
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]acetamide
CID 9307603
4-amino-N-[1-(3-chlorophenyl)ethyl]-3-methylbutanamide
CID 81086824
4-amino-N-[1-(3-chlorophenyl)ethyl]pentanamide;hydrochloride
CID 120559119

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)ethyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[1-(3-chlorophenyl)ethyl]-3,3-dimethylbutanamide (CID 78773548) is N-[1-(3-chlorophenyl)ethyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[1-(3-chlorophenyl)ethyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[1-(3-chlorophenyl)ethyl]-3,3-dimethylbutanamide is CC(NC(=O)CC(C)(C)C)c1cccc(Cl)c1.
What is the InChIKey of N-[1-(3-chlorophenyl)ethyl]-3,3-dimethylbutanamide?
The InChIKey is YELXOAONUJYVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO/c1-10(11-6-5-7-12(15)8-11)16-13(17)9-14(2,3)4/h5-8,10H,9H2,1-4H3,(H,16,17).
What are the key properties of N-[1-(3-chlorophenyl)ethyl]-3,3-dimethylbutanamide?
N-[1-(3-chlorophenyl)ethyl]-3,3-dimethylbutanamide has a molecular weight of 253.77 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)ethyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 78773548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).