N-(4-chloro-2-ethylbutyl)-3-(3-methylphenoxy)propanamide

C16H24ClNO2 — CID 114306528

IUPACN-(4-chloro-2-ethylbutyl)-3-(3-methylphenoxy)propanamide
SMILESCCC(CCCl)CNC(=O)CCOc1cccc(C)c1
InChIInChI=1S/C16H24ClNO2/c1-3-14(7-9-17)12-18-16(19)8-10-20-15-6-4-5-13(2)11-15/h4-6,11,14H,3,7-10,12H2,1-2H3,(H,18,19)
InChIKeyATASBYSQISAZFX-UHFFFAOYSA-N
MW297.83 g/mol
LogP3.54
Rot. Bonds9

About N-(4-chloro-2-ethylbutyl)-3-(3-methylphenoxy)propanamide

N-(4-chloro-2-ethylbutyl)-3-(3-methylphenoxy)propanamide (PubChem CID 114306528) has the molecular formula C16H24ClNO2 and a molecular weight of 297.83 g/mol. Its IUPAC name is N-(4-chloro-2-ethylbutyl)-3-(3-methylphenoxy)propanamide.

Molecular Properties

Compound NameN-(4-chloro-2-ethylbutyl)-3-(3-methylphenoxy)propanamide
PubChem CID114306528
Molecular FormulaC16H24ClNO2
Molecular Weight297.83 g/mol
Exact Mass297.15
IUPAC NameN-(4-chloro-2-ethylbutyl)-3-(3-methylphenoxy)propanamide
SMILESCCC(CCCl)CNC(=O)CCOc1cccc(C)c1
InChIInChI=1S/C16H24ClNO2/c1-3-14(7-9-17)12-18-16(19)8-10-20-15-6-4-5-13(2)11-15/h4-6,11,14H,3,7-10,12H2,1-2H3,(H,18,19)
InChIKeyATASBYSQISAZFX-UHFFFAOYSA-N
XLogP3.54
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.83
LogP ≤ 53.54
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-methylbutyl)-3-(3-methylphenoxy)propanamide
CID 113273658
N-[2-(2-bromoethyl)pentyl]-3-(3-methylphenoxy)propanamide
CID 106118154
N-ethyl-3-(3-methylphenoxy)propanamide
CID 2129235
3-(3-bromophenoxy)-N-(2-ethylbutyl)propanamide
CID 115612621
N-(3-bromo-2-methylpropyl)-3-(3-methylphenoxy)propanamide
CID 113275332
N-(3-aminobutyl)-3-(3-methylphenoxy)propanamide;hydrochloride
CID 119497343
N-(2-ethylbutyl)-3-(4-methylphenoxy)propanamide
CID 115612574
N-(4-hydroxy-2-methylbutyl)-4-(3-methylphenoxy)butanamide
CID 66107103
N-(1-chloropropan-2-yl)-3-(3-methylphenoxy)propanamide
CID 114299616
N-[2-(methylamino)ethyl]-3-(3-methylphenoxy)propanamide
CID 62659653
(2S)-3-methyl-2-[3-(3-methylphenoxy)propanoylamino]pentanoic acid
CID 61174129
N-[2-(2-hydroxyethoxy)ethyl]-3-(3-methylphenoxy)propanamide
CID 55023975

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-ethylbutyl)-3-(3-methylphenoxy)propanamide?
The IUPAC name of N-(4-chloro-2-ethylbutyl)-3-(3-methylphenoxy)propanamide (CID 114306528) is N-(4-chloro-2-ethylbutyl)-3-(3-methylphenoxy)propanamide.
What is the SMILES notation for N-(4-chloro-2-ethylbutyl)-3-(3-methylphenoxy)propanamide?
The canonical SMILES for N-(4-chloro-2-ethylbutyl)-3-(3-methylphenoxy)propanamide is CCC(CCCl)CNC(=O)CCOc1cccc(C)c1.
What is the InChIKey of N-(4-chloro-2-ethylbutyl)-3-(3-methylphenoxy)propanamide?
The InChIKey is ATASBYSQISAZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO2/c1-3-14(7-9-17)12-18-16(19)8-10-20-15-6-4-5-13(2)11-15/h4-6,11,14H,3,7-10,12H2,1-2H3,(H,18,19).
What are the key properties of N-(4-chloro-2-ethylbutyl)-3-(3-methylphenoxy)propanamide?
N-(4-chloro-2-ethylbutyl)-3-(3-methylphenoxy)propanamide has a molecular weight of 297.83 g/mol, XLogP of 3.54, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-ethylbutyl)-3-(3-methylphenoxy)propanamide is sourced from PubChem (CID 114306528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).