2-bromo-N-[1-(4-propan-2-ylphenyl)ethyl]butanamide

C15H22BrNO — CID 62855391

IUPAC2-bromo-N-[1-(4-propan-2-ylphenyl)ethyl]butanamide
SMILESCCC(Br)C(=O)NC(C)c1ccc(C(C)C)cc1
InChIInChI=1S/C15H22BrNO/c1-5-14(16)15(18)17-11(4)13-8-6-12(7-9-13)10(2)3/h6-11,14H,5H2,1-4H3,(H,17,18)
InChIKeyNZXYHNALEVOMFM-UHFFFAOYSA-N
MW312.25 g/mol
LogP4.16
Rot. Bonds5

About 2-bromo-N-[1-(4-propan-2-ylphenyl)ethyl]butanamide

2-bromo-N-[1-(4-propan-2-ylphenyl)ethyl]butanamide (PubChem CID 62855391) has the molecular formula C15H22BrNO and a molecular weight of 312.25 g/mol. Its IUPAC name is 2-bromo-N-[1-(4-propan-2-ylphenyl)ethyl]butanamide.

Molecular Properties

Compound Name2-bromo-N-[1-(4-propan-2-ylphenyl)ethyl]butanamide
PubChem CID62855391
Molecular FormulaC15H22BrNO
Molecular Weight312.25 g/mol
Exact Mass311.09
IUPAC Name2-bromo-N-[1-(4-propan-2-ylphenyl)ethyl]butanamide
SMILESCCC(Br)C(=O)NC(C)c1ccc(C(C)C)cc1
InChIInChI=1S/C15H22BrNO/c1-5-14(16)15(18)17-11(4)13-8-6-12(7-9-13)10(2)3/h6-11,14H,5H2,1-4H3,(H,17,18)
InChIKeyNZXYHNALEVOMFM-UHFFFAOYSA-N
XLogP4.16
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 54.16
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

2-bromo-N-[(1R)-1-(4-fluorophenyl)ethyl]butanamide
CID 81348111
2-bromo-N-[(1S)-1-(4-fluorophenyl)ethyl]butanamide
CID 81347208
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-bromobutanamide
CID 62855008
2-amino-N-[1-(4-propan-2-ylphenyl)ethyl]pentanamide;hydrochloride
CID 119269406
(2R)-2-amino-N-[(1S)-1-(4-bromophenyl)ethyl]butanamide
CID 81359924
(2S)-2-methyl-N-[(1S)-1-phenylethyl]butanamide
CID 16753350
3-methyl-N-[(1R)-1-(4-propan-2-ylphenyl)ethyl]butanamide
CID 51968699
3-oxo-N-[1-(4-propan-2-ylphenyl)ethyl]butanamide
CID 61251261
(2S)-2-amino-3,3-dimethyl-N-[1-(4-propan-2-ylphenyl)ethyl]butanamide
CID 61178572
2-bromo-N-[1-(2,5-difluorophenyl)ethyl]butanamide
CID 55126066
2-(propan-2-ylamino)-N-[1-(4-propan-2-ylphenyl)ethyl]acetamide
CID 60671194
2-(aminomethyl)-N-[(1S)-1-(4-chlorophenyl)ethyl]butanamide
CID 81354281

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-(4-propan-2-ylphenyl)ethyl]butanamide?
The IUPAC name of 2-bromo-N-[1-(4-propan-2-ylphenyl)ethyl]butanamide (CID 62855391) is 2-bromo-N-[1-(4-propan-2-ylphenyl)ethyl]butanamide.
What is the SMILES notation for 2-bromo-N-[1-(4-propan-2-ylphenyl)ethyl]butanamide?
The canonical SMILES for 2-bromo-N-[1-(4-propan-2-ylphenyl)ethyl]butanamide is CCC(Br)C(=O)NC(C)c1ccc(C(C)C)cc1.
What is the InChIKey of 2-bromo-N-[1-(4-propan-2-ylphenyl)ethyl]butanamide?
The InChIKey is NZXYHNALEVOMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO/c1-5-14(16)15(18)17-11(4)13-8-6-12(7-9-13)10(2)3/h6-11,14H,5H2,1-4H3,(H,17,18).
What are the key properties of 2-bromo-N-[1-(4-propan-2-ylphenyl)ethyl]butanamide?
2-bromo-N-[1-(4-propan-2-ylphenyl)ethyl]butanamide has a molecular weight of 312.25 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-(4-propan-2-ylphenyl)ethyl]butanamide is sourced from PubChem (CID 62855391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).