N-[2-(2-bromoethyl)pentyl]-3-(3-methylphenoxy)propanamide

C17H26BrNO2 — CID 106118154

IUPACN-[2-(2-bromoethyl)pentyl]-3-(3-methylphenoxy)propanamide
SMILESCCCC(CCBr)CNC(=O)CCOc1cccc(C)c1
InChIInChI=1S/C17H26BrNO2/c1-3-5-15(8-10-18)13-19-17(20)9-11-21-16-7-4-6-14(2)12-16/h4,6-7,12,15H,3,5,8-11,13H2,1-2H3,(H,19,20)
InChIKeyDLKSQTQTBHNFAS-UHFFFAOYSA-N
MW356.30 g/mol
LogP4.08
Rot. Bonds10

About N-[2-(2-bromoethyl)pentyl]-3-(3-methylphenoxy)propanamide

N-[2-(2-bromoethyl)pentyl]-3-(3-methylphenoxy)propanamide (PubChem CID 106118154) has the molecular formula C17H26BrNO2 and a molecular weight of 356.30 g/mol. Its IUPAC name is N-[2-(2-bromoethyl)pentyl]-3-(3-methylphenoxy)propanamide.

Molecular Properties

Compound NameN-[2-(2-bromoethyl)pentyl]-3-(3-methylphenoxy)propanamide
PubChem CID106118154
Molecular FormulaC17H26BrNO2
Molecular Weight356.30 g/mol
Exact Mass355.11
IUPAC NameN-[2-(2-bromoethyl)pentyl]-3-(3-methylphenoxy)propanamide
SMILESCCCC(CCBr)CNC(=O)CCOc1cccc(C)c1
InChIInChI=1S/C17H26BrNO2/c1-3-5-15(8-10-18)13-19-17(20)9-11-21-16-7-4-6-14(2)12-16/h4,6-7,12,15H,3,5,8-11,13H2,1-2H3,(H,19,20)
InChIKeyDLKSQTQTBHNFAS-UHFFFAOYSA-N
XLogP4.08
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-2-ethylbutyl)-3-(3-methylphenoxy)propanamide
CID 114306528
N-(3-bromo-2-methylpropyl)-3-(3-methylphenoxy)propanamide
CID 113275332
N-ethyl-3-(3-methylphenoxy)propanamide
CID 2129235
N-(4-chloro-2-methylbutyl)-3-(3-methylphenoxy)propanamide
CID 113273658
3-(3-bromophenoxy)-N-(2-ethylbutyl)propanamide
CID 115612621
N-(3-aminobutyl)-3-(3-methylphenoxy)propanamide;hydrochloride
CID 119497343
N-[2-(methylamino)ethyl]-3-(3-methylphenoxy)propanamide
CID 62659653
N-(4-hydroxy-2-methylbutyl)-4-(3-methylphenoxy)butanamide
CID 66107103
2-[2-[3-(3-methylphenoxy)propanoylamino]ethoxy]acetic acid
CID 79457981
N-(1-chloropropan-2-yl)-3-(3-methylphenoxy)propanamide
CID 114299616
3-(4-aminophenoxy)-N-[2-(2-hydroxyethyl)pentyl]propanamide
CID 106113357
N-[2-(2-hydroxyethoxy)ethyl]-3-(3-methylphenoxy)propanamide
CID 55023975

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-bromoethyl)pentyl]-3-(3-methylphenoxy)propanamide?
The IUPAC name of N-[2-(2-bromoethyl)pentyl]-3-(3-methylphenoxy)propanamide (CID 106118154) is N-[2-(2-bromoethyl)pentyl]-3-(3-methylphenoxy)propanamide.
What is the SMILES notation for N-[2-(2-bromoethyl)pentyl]-3-(3-methylphenoxy)propanamide?
The canonical SMILES for N-[2-(2-bromoethyl)pentyl]-3-(3-methylphenoxy)propanamide is CCCC(CCBr)CNC(=O)CCOc1cccc(C)c1.
What is the InChIKey of N-[2-(2-bromoethyl)pentyl]-3-(3-methylphenoxy)propanamide?
The InChIKey is DLKSQTQTBHNFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrNO2/c1-3-5-15(8-10-18)13-19-17(20)9-11-21-16-7-4-6-14(2)12-16/h4,6-7,12,15H,3,5,8-11,13H2,1-2H3,(H,19,20).
What are the key properties of N-[2-(2-bromoethyl)pentyl]-3-(3-methylphenoxy)propanamide?
N-[2-(2-bromoethyl)pentyl]-3-(3-methylphenoxy)propanamide has a molecular weight of 356.30 g/mol, XLogP of 4.08, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-bromoethyl)pentyl]-3-(3-methylphenoxy)propanamide is sourced from PubChem (CID 106118154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).