[3-[4-(chloromethyl)-3-methylphenoxy]-3-phenylpropyl] N-methylcarbamate

C19H22ClNO3 — CID 166721233

IUPAC[3-[4-(chloromethyl)-3-methylphenoxy]-3-phenylpropyl] N-methylcarbamate
SMILESCNC(=O)OCCC(Oc1ccc(CCl)c(C)c1)c1ccccc1
InChIInChI=1S/C19H22ClNO3/c1-14-12-17(9-8-16(14)13-20)24-18(10-11-23-19(22)21-2)15-6-4-3-5-7-15/h3-9,12,18H,10-11,13H2,1-2H3,(H,21,22)
InChIKeyWCRGTQUMBAQGEO-UHFFFAOYSA-N
MW347.84 g/mol
LogP4.60
Rot. Bonds7

About [3-[4-(chloromethyl)-3-methylphenoxy]-3-phenylpropyl] N-methylcarbamate

[3-[4-(chloromethyl)-3-methylphenoxy]-3-phenylpropyl] N-methylcarbamate (PubChem CID 166721233) has the molecular formula C19H22ClNO3 and a molecular weight of 347.84 g/mol. Its IUPAC name is [3-[4-(chloromethyl)-3-methylphenoxy]-3-phenylpropyl] N-methylcarbamate.

Molecular Properties

Compound Name[3-[4-(chloromethyl)-3-methylphenoxy]-3-phenylpropyl] N-methylcarbamate
PubChem CID166721233
Molecular FormulaC19H22ClNO3
Molecular Weight347.84 g/mol
Exact Mass347.13
IUPAC Name[3-[4-(chloromethyl)-3-methylphenoxy]-3-phenylpropyl] N-methylcarbamate
SMILESCNC(=O)OCCC(Oc1ccc(CCl)c(C)c1)c1ccccc1
InChIInChI=1S/C19H22ClNO3/c1-14-12-17(9-8-16(14)13-20)24-18(10-11-23-19(22)21-2)15-6-4-3-5-7-15/h3-9,12,18H,10-11,13H2,1-2H3,(H,21,22)
InChIKeyWCRGTQUMBAQGEO-UHFFFAOYSA-N
XLogP4.60
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.84
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-[3-(2-hydroxyethyl)phenoxy]-3-phenylpropyl] N-methylcarbamate
CID 138560407
[3-[3-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]phenoxy]-3-phenylpropyl] N-methylcarbamate
CID 134564228
[3-[3-fluoro-4-[(1-methyl-5-oxo-2,3-dihydropyrido[4,3-e][1,4]diazepin-4-yl)methyl]phenoxy]-3-phenylpropyl] N-methylcarbamate
CID 166721230
[(1R)-2-chloro-1-phenylethyl] N-methylcarbamate
CID 11975171
4-(3-chloro-1-phenylpropoxy)benzoyl chloride
CID 18677834
ethyl 4-phenoxy-4-phenylbutanoate
CID 151980337
[1-phenoxy-3-(3-phenoxy-3-phenylpropoxy)propyl]benzene
CID 70632407
[3-[2-[[4-(dimethylamino)-4-phenylpiperidin-1-yl]methyl]phenoxy]-3-phenylpropyl] N-methylcarbamate
CID 138687799
3-(4-fluorophenoxy)-N-methyl-3-phenylpropan-1-amine;oxalic acid
CID 12807456
[3-[2-[7-(dimethylamino)-3,4-dimethylpyrazolo[3,4-d]pyridazin-2-yl]-5-ethoxyphenoxy]-3-phenylpropyl] N-methylcarbamate
CID 139486975
[4-[3-(dimethylamino)-1-phenylpropoxy]-3-methylphenyl] acetate
CID 67067621
1,1-dideuterio-N-methyl-3-(4-methylphenoxy)-3-phenylpropan-1-amine
CID 58297766

Frequently Asked Questions

What is the IUPAC name of [3-[4-(chloromethyl)-3-methylphenoxy]-3-phenylpropyl] N-methylcarbamate?
The IUPAC name of [3-[4-(chloromethyl)-3-methylphenoxy]-3-phenylpropyl] N-methylcarbamate (CID 166721233) is [3-[4-(chloromethyl)-3-methylphenoxy]-3-phenylpropyl] N-methylcarbamate.
What is the SMILES notation for [3-[4-(chloromethyl)-3-methylphenoxy]-3-phenylpropyl] N-methylcarbamate?
The canonical SMILES for [3-[4-(chloromethyl)-3-methylphenoxy]-3-phenylpropyl] N-methylcarbamate is CNC(=O)OCCC(Oc1ccc(CCl)c(C)c1)c1ccccc1.
What is the InChIKey of [3-[4-(chloromethyl)-3-methylphenoxy]-3-phenylpropyl] N-methylcarbamate?
The InChIKey is WCRGTQUMBAQGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO3/c1-14-12-17(9-8-16(14)13-20)24-18(10-11-23-19(22)21-2)15-6-4-3-5-7-15/h3-9,12,18H,10-11,13H2,1-2H3,(H,21,22).
What are the key properties of [3-[4-(chloromethyl)-3-methylphenoxy]-3-phenylpropyl] N-methylcarbamate?
[3-[4-(chloromethyl)-3-methylphenoxy]-3-phenylpropyl] N-methylcarbamate has a molecular weight of 347.84 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(chloromethyl)-3-methylphenoxy]-3-phenylpropyl] N-methylcarbamate is sourced from PubChem (CID 166721233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).