N-(2-bromoethyl)-2-phenylbutanamide

C12H16BrNO — CID 4632577

IUPACN-(2-bromoethyl)-2-phenylbutanamide
SMILESCCC(C(=O)NCCBr)c1ccccc1
InChIInChI=1S/C12H16BrNO/c1-2-11(12(15)14-9-8-13)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,14,15)
InChIKeyPQIWSFSFUWWGTH-UHFFFAOYSA-N
MW270.17 g/mol
LogP2.69
Rot. Bonds5

About N-(2-bromoethyl)-2-phenylbutanamide

N-(2-bromoethyl)-2-phenylbutanamide (PubChem CID 4632577) has the molecular formula C12H16BrNO and a molecular weight of 270.17 g/mol. Its IUPAC name is N-(2-bromoethyl)-2-phenylbutanamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-2-phenylbutanamide
PubChem CID4632577
Molecular FormulaC12H16BrNO
Molecular Weight270.17 g/mol
Exact Mass269.04
IUPAC NameN-(2-bromoethyl)-2-phenylbutanamide
SMILESCCC(C(=O)NCCBr)c1ccccc1
InChIInChI=1S/C12H16BrNO/c1-2-11(12(15)14-9-8-13)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,14,15)
InChIKeyPQIWSFSFUWWGTH-UHFFFAOYSA-N
XLogP2.69
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 52.69
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-(5-bromo-4-methylpentyl)-2-phenylbutanamide
CID 106157795
N-[2-(2-phenylbutanoylamino)ethyl]cyclopropanecarboxamide
CID 47111718
(2S)-2-phenyl-N-(3-phenylpropyl)butanamide
CID 2300118
N-(4-aminopentyl)-2-phenylbutanamide
CID 106122519
N-[2-(4-hydroxyphenyl)ethyl]-2-phenylbutanamide
CID 61018971
N-[(3Z)-3-amino-3-hydroxyiminopropyl]-2-phenylbutanamide
CID 55101948
(2-phenylbutanoylamino)urea
CID 63946462
(2R)-N-[(3R)-3-hydroxy-3-(oxan-4-yl)propyl]-2-phenylbutanamide
CID 99996591
N-(1-bromo-2-methylbutan-2-yl)-2-phenylbutanamide
CID 114314563
(2S)-N-(furan-2-ylmethyl)-2-phenylbutanamide
CID 40538690
N-[2-(2-phenylbutanoylamino)ethyl]furan-2-carboxamide
CID 42891707
(2R)-N-methylsulfonyl-2-phenylbutanamide
CID 94188019

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-2-phenylbutanamide?
The IUPAC name of N-(2-bromoethyl)-2-phenylbutanamide (CID 4632577) is N-(2-bromoethyl)-2-phenylbutanamide.
What is the SMILES notation for N-(2-bromoethyl)-2-phenylbutanamide?
The canonical SMILES for N-(2-bromoethyl)-2-phenylbutanamide is CCC(C(=O)NCCBr)c1ccccc1.
What is the InChIKey of N-(2-bromoethyl)-2-phenylbutanamide?
The InChIKey is PQIWSFSFUWWGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO/c1-2-11(12(15)14-9-8-13)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,14,15).
What are the key properties of N-(2-bromoethyl)-2-phenylbutanamide?
N-(2-bromoethyl)-2-phenylbutanamide has a molecular weight of 270.17 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-2-phenylbutanamide is sourced from PubChem (CID 4632577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).