tert-butyl N-(4-butoxy-2-chlorophenyl)-N-methylcarbamate

C16H24ClNO3 — CID 89451863

IUPACtert-butyl N-(4-butoxy-2-chlorophenyl)-N-methylcarbamate
SMILESCCCCOc1ccc(N(C)C(=O)OC(C)(C)C)c(Cl)c1
InChIInChI=1S/C16H24ClNO3/c1-6-7-10-20-12-8-9-14(13(17)11-12)18(5)15(19)21-16(2,3)4/h8-9,11H,6-7,10H2,1-5H3
InChIKeyHYBAYTSWGOWNGW-UHFFFAOYSA-N
MW313.82 g/mol
LogP4.89
Rot. Bonds5

About tert-butyl N-(4-butoxy-2-chlorophenyl)-N-methylcarbamate

tert-butyl N-(4-butoxy-2-chlorophenyl)-N-methylcarbamate (PubChem CID 89451863) has the molecular formula C16H24ClNO3 and a molecular weight of 313.82 g/mol. Its IUPAC name is tert-butyl N-(4-butoxy-2-chlorophenyl)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(4-butoxy-2-chlorophenyl)-N-methylcarbamate
PubChem CID89451863
Molecular FormulaC16H24ClNO3
Molecular Weight313.82 g/mol
Exact Mass313.14
IUPAC Nametert-butyl N-(4-butoxy-2-chlorophenyl)-N-methylcarbamate
SMILESCCCCOc1ccc(N(C)C(=O)OC(C)(C)C)c(Cl)c1
InChIInChI=1S/C16H24ClNO3/c1-6-7-10-20-12-8-9-14(13(17)11-12)18(5)15(19)21-16(2,3)4/h8-9,11H,6-7,10H2,1-5H3
InChIKeyHYBAYTSWGOWNGW-UHFFFAOYSA-N
XLogP4.89
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.82
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-(4-butoxy-2-chlorophenyl)-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

tert-butyl N-[4-butoxy-2-(2,2-dimethylpropyl)-1-oxo-6-propoxyisoquinolin-3-yl]-N-methylcarbamate
CID 91038498
tert-butyl 3-(4-chloro-3-fluorophenoxy)propanoate
CID 116659260
tert-butyl N-[2-(hydroxymethyl)-4-methylphenyl]-N-methylcarbamate
CID 71742918
tert-butyl N-(4-butoxy-2-methylphenyl)carbamate
CID 140675962
tert-butyl N-methyl-N-[5-(2-methylbutoxy)-2-nitrophenyl]carbamate
CID 174705247
tert-butyl N-methyl-N-(2-nitro-5-prop-2-enoxyphenyl)carbamate
CID 139987937
tert-butyl N-(4-fluoro-2-methylphenyl)-N-methylcarbamate
CID 150785471
tert-butyl N-[2-(4-amino-3-chlorophenoxy)ethyl]carbamate
CID 134180761
tert-butyl N-(4-amino-3-chlorophenoxy)-N-ethylcarbamate
CID 175372479
tert-butyl 3-(4-butylphenoxy)propanoate
CID 116659256
tert-butyl N-[2-amino-5-(3-chlorophenoxy)phenyl]-N-methylcarbamate
CID 174595657
tert-butyl N-(3-chloro-5-propan-2-ylisoquinolin-8-yl)-N-methylcarbamate
CID 166549928

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-butoxy-2-chlorophenyl)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(4-butoxy-2-chlorophenyl)-N-methylcarbamate (CID 89451863) is tert-butyl N-(4-butoxy-2-chlorophenyl)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(4-butoxy-2-chlorophenyl)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(4-butoxy-2-chlorophenyl)-N-methylcarbamate is CCCCOc1ccc(N(C)C(=O)OC(C)(C)C)c(Cl)c1.
What is the InChIKey of tert-butyl N-(4-butoxy-2-chlorophenyl)-N-methylcarbamate?
The InChIKey is HYBAYTSWGOWNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO3/c1-6-7-10-20-12-8-9-14(13(17)11-12)18(5)15(19)21-16(2,3)4/h8-9,11H,6-7,10H2,1-5H3.
What are the key properties of tert-butyl N-(4-butoxy-2-chlorophenyl)-N-methylcarbamate?
tert-butyl N-(4-butoxy-2-chlorophenyl)-N-methylcarbamate has a molecular weight of 313.82 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-butoxy-2-chlorophenyl)-N-methylcarbamate is sourced from PubChem (CID 89451863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).