tert-butyl N-[2-(3,4-dichlorophenyl)-4-hydroxybutyl]-N-methylcarbamate

C16H23Cl2NO3 — CID 10807646

IUPACtert-butyl N-[2-(3,4-dichlorophenyl)-4-hydroxybutyl]-N-methylcarbamate
SMILESCN(CC(CCO)c1ccc(Cl)c(Cl)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H23Cl2NO3/c1-16(2,3)22-15(21)19(4)10-12(7-8-20)11-5-6-13(17)14(18)9-11/h5-6,9,12,20H,7-8,10H2,1-4H3
InChIKeyGKWHADZLLZJSEA-UHFFFAOYSA-N
MW348.27 g/mol
LogP4.33
Rot. Bonds5

About tert-butyl N-[2-(3,4-dichlorophenyl)-4-hydroxybutyl]-N-methylcarbamate

tert-butyl N-[2-(3,4-dichlorophenyl)-4-hydroxybutyl]-N-methylcarbamate (PubChem CID 10807646) has the molecular formula C16H23Cl2NO3 and a molecular weight of 348.27 g/mol. Its IUPAC name is tert-butyl N-[2-(3,4-dichlorophenyl)-4-hydroxybutyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3,4-dichlorophenyl)-4-hydroxybutyl]-N-methylcarbamate
PubChem CID10807646
Molecular FormulaC16H23Cl2NO3
Molecular Weight348.27 g/mol
Exact Mass347.11
IUPAC Nametert-butyl N-[2-(3,4-dichlorophenyl)-4-hydroxybutyl]-N-methylcarbamate
SMILESCN(CC(CCO)c1ccc(Cl)c(Cl)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H23Cl2NO3/c1-16(2,3)22-15(21)19(4)10-12(7-8-20)11-5-6-13(17)14(18)9-11/h5-6,9,12,20H,7-8,10H2,1-4H3
InChIKeyGKWHADZLLZJSEA-UHFFFAOYSA-N
XLogP4.33
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.27
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[2-(3,4-dichlorophenyl)-4-hydroxybutyl]-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(3,4-Dichlorophenyl)-2-[(dimethylamino)methyl]cyclohexyl]methanol
CID 68676015
tert-butyl (1S,6R)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]hept-4-ene-3-carboxylate
CID 59256044
3-(3,4-Dichlorophenyl)-3-[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoic acid
CID 17979217
tert-butyl (2S)-3-(3-chloro-2-fluorophenyl)-2-hydroxypyrrolidine-1-carboxylate
CID 90938567
tert-butyl (2S,3S)-3-(3-chloro-2-fluorophenyl)-2-hydroxyazetidine-1-carboxylate
CID 91051837
tert-butyl (2S,3S)-3-(3-chloro-2-fluorophenyl)-2-hydroxypyrrolidine-1-carboxylate
CID 91365277
Tert-butyl 3-[(5-chloro-2-fluorophenyl)methyl]-2-hydroxypyrrolidine-1-carboxylate
CID 155382197
Tert-butyl 3-(3,4-dichlorophenyl)-3-fluoropiperidine-1-carboxylate
CID 166143867
1-(3,4-Dichlorophenyl)-4-[(dimethylamino)methyl]nonan-3-ol;hydrochloride
CID 24195485
Tert-butyl 4-(4-chlorophenyl)-2-hydroxypyrrolidine-1-carboxylate
CID 11415266
methyl N-[4-(3,4-dichlorophenyl)-1-hydroxy-4-phenylbutyl]carbamate
CID 11417299
tert-butyl 4-[(1S)-1-(3,4-dichlorophenyl)-2-hydroxyethyl]piperidine-1-carboxylate
CID 166438955

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3,4-dichlorophenyl)-4-hydroxybutyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-(3,4-dichlorophenyl)-4-hydroxybutyl]-N-methylcarbamate (CID 10807646) is tert-butyl N-[2-(3,4-dichlorophenyl)-4-hydroxybutyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-(3,4-dichlorophenyl)-4-hydroxybutyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-(3,4-dichlorophenyl)-4-hydroxybutyl]-N-methylcarbamate is CN(CC(CCO)c1ccc(Cl)c(Cl)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(3,4-dichlorophenyl)-4-hydroxybutyl]-N-methylcarbamate?
The InChIKey is GKWHADZLLZJSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23Cl2NO3/c1-16(2,3)22-15(21)19(4)10-12(7-8-20)11-5-6-13(17)14(18)9-11/h5-6,9,12,20H,7-8,10H2,1-4H3.
What are the key properties of tert-butyl N-[2-(3,4-dichlorophenyl)-4-hydroxybutyl]-N-methylcarbamate?
tert-butyl N-[2-(3,4-dichlorophenyl)-4-hydroxybutyl]-N-methylcarbamate has a molecular weight of 348.27 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(3,4-dichlorophenyl)-4-hydroxybutyl]-N-methylcarbamate is sourced from PubChem (CID 10807646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).