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

C15H22ClNO2 — CID 113273658

IUPACN-(4-chloro-2-methylbutyl)-3-(3-methylphenoxy)propanamide
SMILESCc1cccc(OCCC(=O)NCC(C)CCCl)c1
InChIInChI=1S/C15H22ClNO2/c1-12-4-3-5-14(10-12)19-9-7-15(18)17-11-13(2)6-8-16/h3-5,10,13H,6-9,11H2,1-2H3,(H,17,18)
InChIKeyVJPGSFLWSSKTPM-UHFFFAOYSA-N
MW283.80 g/mol
LogP3.15
Rot. Bonds8

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

N-(4-chloro-2-methylbutyl)-3-(3-methylphenoxy)propanamide (PubChem CID 113273658) has the molecular formula C15H22ClNO2 and a molecular weight of 283.80 g/mol. Its IUPAC name is N-(4-chloro-2-methylbutyl)-3-(3-methylphenoxy)propanamide.

Molecular Properties

Compound NameN-(4-chloro-2-methylbutyl)-3-(3-methylphenoxy)propanamide
PubChem CID113273658
Molecular FormulaC15H22ClNO2
Molecular Weight283.80 g/mol
Exact Mass283.13
IUPAC NameN-(4-chloro-2-methylbutyl)-3-(3-methylphenoxy)propanamide
SMILESCc1cccc(OCCC(=O)NCC(C)CCCl)c1
InChIInChI=1S/C15H22ClNO2/c1-12-4-3-5-14(10-12)19-9-7-15(18)17-11-13(2)6-8-16/h3-5,10,13H,6-9,11H2,1-2H3,(H,17,18)
InChIKeyVJPGSFLWSSKTPM-UHFFFAOYSA-N
XLogP3.15
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.80
LogP ≤ 53.15
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-(4-hydroxy-2-methylbutyl)-4-(3-methylphenoxy)butanamide
CID 66107103
N-ethyl-3-(3-methylphenoxy)propanamide
CID 2129235
N-(1-chloropropan-2-yl)-3-(3-methylphenoxy)propanamide
CID 114299616
N-(3-aminobutyl)-3-(3-methylphenoxy)propanamide;hydrochloride
CID 119497343
N-[2-(2-bromoethyl)pentyl]-3-(3-methylphenoxy)propanamide
CID 106118154
N-(4-chloro-2-methylbutyl)-2-(3-chlorophenoxy)acetamide
CID 114306028
N-[2-(methylamino)ethyl]-3-(3-methylphenoxy)propanamide
CID 62659653
(2S)-3-methyl-2-[3-(3-methylphenoxy)propanoylamino]pentanoic acid
CID 61174129
N-(3-amino-2-methylpropyl)-2-(3-methylphenoxy)acetamide
CID 119998062
N-[2-(2-hydroxyethoxy)ethyl]-3-(3-methylphenoxy)propanamide
CID 55023975

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methylbutyl)-3-(3-methylphenoxy)propanamide?
The IUPAC name of N-(4-chloro-2-methylbutyl)-3-(3-methylphenoxy)propanamide (CID 113273658) is N-(4-chloro-2-methylbutyl)-3-(3-methylphenoxy)propanamide.
What is the SMILES notation for N-(4-chloro-2-methylbutyl)-3-(3-methylphenoxy)propanamide?
The canonical SMILES for N-(4-chloro-2-methylbutyl)-3-(3-methylphenoxy)propanamide is Cc1cccc(OCCC(=O)NCC(C)CCCl)c1.
What is the InChIKey of N-(4-chloro-2-methylbutyl)-3-(3-methylphenoxy)propanamide?
The InChIKey is VJPGSFLWSSKTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO2/c1-12-4-3-5-14(10-12)19-9-7-15(18)17-11-13(2)6-8-16/h3-5,10,13H,6-9,11H2,1-2H3,(H,17,18).
What are the key properties of N-(4-chloro-2-methylbutyl)-3-(3-methylphenoxy)propanamide?
N-(4-chloro-2-methylbutyl)-3-(3-methylphenoxy)propanamide has a molecular weight of 283.80 g/mol, XLogP of 3.15, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methylbutyl)-3-(3-methylphenoxy)propanamide is sourced from PubChem (CID 113273658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).