N-(2-bromoethyl)-N-butyl-3-(2-methylphenyl)propanamide

C16H24BrNO — CID 80659752

IUPACN-(2-bromoethyl)-N-butyl-3-(2-methylphenyl)propanamide
SMILESCCCCN(CCBr)C(=O)CCc1ccccc1C
InChIInChI=1S/C16H24BrNO/c1-3-4-12-18(13-11-17)16(19)10-9-15-8-6-5-7-14(15)2/h5-8H,3-4,9-13H2,1-2H3
InChIKeyOYSPURLKDPXUSV-UHFFFAOYSA-N
MW326.28 g/mol
LogP3.95
Rot. Bonds8

About N-(2-bromoethyl)-N-butyl-3-(2-methylphenyl)propanamide

N-(2-bromoethyl)-N-butyl-3-(2-methylphenyl)propanamide (PubChem CID 80659752) has the molecular formula C16H24BrNO and a molecular weight of 326.28 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-butyl-3-(2-methylphenyl)propanamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-butyl-3-(2-methylphenyl)propanamide
PubChem CID80659752
Molecular FormulaC16H24BrNO
Molecular Weight326.28 g/mol
Exact Mass325.10
IUPAC NameN-(2-bromoethyl)-N-butyl-3-(2-methylphenyl)propanamide
SMILESCCCCN(CCBr)C(=O)CCc1ccccc1C
InChIInChI=1S/C16H24BrNO/c1-3-4-12-18(13-11-17)16(19)10-9-15-8-6-5-7-14(15)2/h5-8H,3-4,9-13H2,1-2H3
InChIKeyOYSPURLKDPXUSV-UHFFFAOYSA-N
XLogP3.95
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(3-bromopropyl)-N-ethyl-3-(2-methylphenyl)propanamide
CID 113469201
N-(2-bromoethyl)-4-phenyl-N-propylbutanamide
CID 80660803
N-(1-bromopropan-2-yl)-N-methyl-3-(2-methylphenyl)propanamide
CID 104555951
N-(3-aminopropyl)-3-(2-methylphenyl)-N-(2-methylpropyl)propanamide
CID 62365153
N-(2-bromoethyl)-N-butyloctanamide
CID 80658698
N-(2-chloroethyl)-N-(2-methoxyethyl)-3-(2-methylphenyl)propanamide
CID 113468244
1,5-bis(2-methylphenyl)pentan-3-one
CID 15191871
3-(2-aminophenyl)-N-butyl-N-(2-methoxyethyl)propanamide;hydrochloride
CID 120610634
2-(2-methylphenyl)-N,N-dipropylacetamide
CID 86977350
N-(2-hydroxyethyl)-N-methyl-3-(2-methylphenyl)propanamide
CID 62366240
N-(2-bromoethyl)-3-(4-methylphenyl)-N-propylpropanamide
CID 80661193
N,N-dibutyl-2-(2-hydroxyphenyl)acetamide
CID 78916820

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-butyl-3-(2-methylphenyl)propanamide?
The IUPAC name of N-(2-bromoethyl)-N-butyl-3-(2-methylphenyl)propanamide (CID 80659752) is N-(2-bromoethyl)-N-butyl-3-(2-methylphenyl)propanamide.
What is the SMILES notation for N-(2-bromoethyl)-N-butyl-3-(2-methylphenyl)propanamide?
The canonical SMILES for N-(2-bromoethyl)-N-butyl-3-(2-methylphenyl)propanamide is CCCCN(CCBr)C(=O)CCc1ccccc1C.
What is the InChIKey of N-(2-bromoethyl)-N-butyl-3-(2-methylphenyl)propanamide?
The InChIKey is OYSPURLKDPXUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO/c1-3-4-12-18(13-11-17)16(19)10-9-15-8-6-5-7-14(15)2/h5-8H,3-4,9-13H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-N-butyl-3-(2-methylphenyl)propanamide?
N-(2-bromoethyl)-N-butyl-3-(2-methylphenyl)propanamide has a molecular weight of 326.28 g/mol, XLogP of 3.95, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-butyl-3-(2-methylphenyl)propanamide is sourced from PubChem (CID 80659752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).