N-(2-bromoethyl)-3-(4-methylphenyl)-N-propylpropanamide

C15H22BrNO — CID 80661193

IUPACN-(2-bromoethyl)-3-(4-methylphenyl)-N-propylpropanamide
SMILESCCCN(CCBr)C(=O)CCc1ccc(C)cc1
InChIInChI=1S/C15H22BrNO/c1-3-11-17(12-10-16)15(18)9-8-14-6-4-13(2)5-7-14/h4-7H,3,8-12H2,1-2H3
InChIKeyUYSYUFDNPULWLC-UHFFFAOYSA-N
MW312.25 g/mol
LogP3.56
Rot. Bonds7

About N-(2-bromoethyl)-3-(4-methylphenyl)-N-propylpropanamide

N-(2-bromoethyl)-3-(4-methylphenyl)-N-propylpropanamide (PubChem CID 80661193) has the molecular formula C15H22BrNO and a molecular weight of 312.25 g/mol. Its IUPAC name is N-(2-bromoethyl)-3-(4-methylphenyl)-N-propylpropanamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-3-(4-methylphenyl)-N-propylpropanamide
PubChem CID80661193
Molecular FormulaC15H22BrNO
Molecular Weight312.25 g/mol
Exact Mass311.09
IUPAC NameN-(2-bromoethyl)-3-(4-methylphenyl)-N-propylpropanamide
SMILESCCCN(CCBr)C(=O)CCc1ccc(C)cc1
InChIInChI=1S/C15H22BrNO/c1-3-11-17(12-10-16)15(18)9-8-14-6-4-13(2)5-7-14/h4-7H,3,8-12H2,1-2H3
InChIKeyUYSYUFDNPULWLC-UHFFFAOYSA-N
XLogP3.56
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 53.56
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-(2-hydroxyethyl)-3-(4-methylphenyl)-N-propylpropanamide
CID 60702090
N-(2-bromoethyl)-4-phenyl-N-propylbutanamide
CID 80660803
3-[4-(4-methylphenyl)butanoyl-propylamino]propanoic acid
CID 82326079
N-(2-aminoethyl)-N-ethyl-3-(4-methylphenyl)propanamide
CID 62505147
ethane;1-(4-methylphenyl)hexan-3-one
CID 143103433
2-[carboxymethyl-[3-(4-methylphenyl)propanoyl]amino]acetic acid
CID 63651230
3-(3,4-difluorophenyl)-N,N-dipropylpropanamide
CID 86929569
N-(2-aminoethyl)-3-phenyl-N-propylpropanamide
CID 61348391
3-[3-hydroxypropyl-[3-(4-methylphenyl)propanoyl]amino]propanoic acid
CID 82325805
4-(4-fluorophenyl)-N,N-dipropylbutanamide
CID 110297678
butane;ethane;3-(4-methylphenyl)propanoic acid
CID 143489809
N-(2-aminoethyl)-3-(4-methylphenyl)-N-(2-phenylethyl)propanamide;hydrochloride
CID 120884337

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-3-(4-methylphenyl)-N-propylpropanamide?
The IUPAC name of N-(2-bromoethyl)-3-(4-methylphenyl)-N-propylpropanamide (CID 80661193) is N-(2-bromoethyl)-3-(4-methylphenyl)-N-propylpropanamide.
What is the SMILES notation for N-(2-bromoethyl)-3-(4-methylphenyl)-N-propylpropanamide?
The canonical SMILES for N-(2-bromoethyl)-3-(4-methylphenyl)-N-propylpropanamide is CCCN(CCBr)C(=O)CCc1ccc(C)cc1.
What is the InChIKey of N-(2-bromoethyl)-3-(4-methylphenyl)-N-propylpropanamide?
The InChIKey is UYSYUFDNPULWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO/c1-3-11-17(12-10-16)15(18)9-8-14-6-4-13(2)5-7-14/h4-7H,3,8-12H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-3-(4-methylphenyl)-N-propylpropanamide?
N-(2-bromoethyl)-3-(4-methylphenyl)-N-propylpropanamide has a molecular weight of 312.25 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-3-(4-methylphenyl)-N-propylpropanamide is sourced from PubChem (CID 80661193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).