N-(1-chloropropan-2-yl)-3-(3-methylphenoxy)propanamide

C13H18ClNO2 — CID 114299616

IUPACN-(1-chloropropan-2-yl)-3-(3-methylphenoxy)propanamide
SMILESCc1cccc(OCCC(=O)NC(C)CCl)c1
InChIInChI=1S/C13H18ClNO2/c1-10-4-3-5-12(8-10)17-7-6-13(16)15-11(2)9-14/h3-5,8,11H,6-7,9H2,1-2H3,(H,15,16)
InChIKeyPAKPZIVXJACBEP-UHFFFAOYSA-N
MW255.74 g/mol
LogP2.51
Rot. Bonds6

About N-(1-chloropropan-2-yl)-3-(3-methylphenoxy)propanamide

N-(1-chloropropan-2-yl)-3-(3-methylphenoxy)propanamide (PubChem CID 114299616) has the molecular formula C13H18ClNO2 and a molecular weight of 255.74 g/mol. Its IUPAC name is N-(1-chloropropan-2-yl)-3-(3-methylphenoxy)propanamide.

Molecular Properties

Compound NameN-(1-chloropropan-2-yl)-3-(3-methylphenoxy)propanamide
PubChem CID114299616
Molecular FormulaC13H18ClNO2
Molecular Weight255.74 g/mol
Exact Mass255.10
IUPAC NameN-(1-chloropropan-2-yl)-3-(3-methylphenoxy)propanamide
SMILESCc1cccc(OCCC(=O)NC(C)CCl)c1
InChIInChI=1S/C13H18ClNO2/c1-10-4-3-5-12(8-10)17-7-6-13(16)15-11(2)9-14/h3-5,8,11H,6-7,9H2,1-2H3,(H,15,16)
InChIKeyPAKPZIVXJACBEP-UHFFFAOYSA-N
XLogP2.51
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.74
LogP ≤ 52.51
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-[(2S)-1-aminopropan-2-yl]-3-(3-methylphenoxy)propanamide;hydrochloride
CID 120508578
N-(4-amino-4-sulfanylidenebutan-2-yl)-3-(3-methylphenoxy)propanamide
CID 62094235
3-(3-methylphenoxy)-N-(1-phenylethyl)propanamide
CID 43006794
(2S)-3-methyl-2-[3-(3-methylphenoxy)propanoylamino]pentanoic acid
CID 61174129
N-(1-iodo-3-methylbutan-2-yl)-3-(3-methylphenoxy)propanamide
CID 107860093
N-(4-chloro-2-methylbutyl)-3-(3-methylphenoxy)propanamide
CID 113273658
N-[(1S)-1-(4-fluorophenyl)ethyl]-3-(3-methylphenoxy)propanamide
CID 2469859
(2S)-3,3-dimethyl-2-[3-(3-methylphenoxy)propanoylamino]butanoic acid
CID 61143659
N-ethyl-3-(3-methylphenoxy)propanamide
CID 2129235
N'-acetyl-3-(3-methylphenoxy)propanehydrazide
CID 30905648
N-(3-bromo-2-methylpropyl)-3-(3-methylphenoxy)propanamide
CID 113275332
[(1R)-1-[3-(3-methylphenoxy)propanoylamino]-2-phenylethyl]boronic acid
CID 174135595

Frequently Asked Questions

What is the IUPAC name of N-(1-chloropropan-2-yl)-3-(3-methylphenoxy)propanamide?
The IUPAC name of N-(1-chloropropan-2-yl)-3-(3-methylphenoxy)propanamide (CID 114299616) is N-(1-chloropropan-2-yl)-3-(3-methylphenoxy)propanamide.
What is the SMILES notation for N-(1-chloropropan-2-yl)-3-(3-methylphenoxy)propanamide?
The canonical SMILES for N-(1-chloropropan-2-yl)-3-(3-methylphenoxy)propanamide is Cc1cccc(OCCC(=O)NC(C)CCl)c1.
What is the InChIKey of N-(1-chloropropan-2-yl)-3-(3-methylphenoxy)propanamide?
The InChIKey is PAKPZIVXJACBEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO2/c1-10-4-3-5-12(8-10)17-7-6-13(16)15-11(2)9-14/h3-5,8,11H,6-7,9H2,1-2H3,(H,15,16).
What are the key properties of N-(1-chloropropan-2-yl)-3-(3-methylphenoxy)propanamide?
N-(1-chloropropan-2-yl)-3-(3-methylphenoxy)propanamide has a molecular weight of 255.74 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloropropan-2-yl)-3-(3-methylphenoxy)propanamide is sourced from PubChem (CID 114299616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).