tert-butyl N-[3-chloro-2-(chloromethyl)propyl]-N-methylcarbamate

C10H19Cl2NO2 — CID 59641409

IUPACtert-butyl N-[3-chloro-2-(chloromethyl)propyl]-N-methylcarbamate
SMILESCN(CC(CCl)CCl)C(=O)OC(C)(C)C
InChIInChI=1S/C10H19Cl2NO2/c1-10(2,3)15-9(14)13(4)7-8(5-11)6-12/h8H,5-7H2,1-4H3
InChIKeyAVXJVWJTTODDGO-UHFFFAOYSA-N
MW256.17 g/mol
LogP2.95
Rot. Bonds4

About tert-butyl N-[3-chloro-2-(chloromethyl)propyl]-N-methylcarbamate

tert-butyl N-[3-chloro-2-(chloromethyl)propyl]-N-methylcarbamate (PubChem CID 59641409) has the molecular formula C10H19Cl2NO2 and a molecular weight of 256.17 g/mol. Its IUPAC name is tert-butyl N-[3-chloro-2-(chloromethyl)propyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-chloro-2-(chloromethyl)propyl]-N-methylcarbamate
PubChem CID59641409
Molecular FormulaC10H19Cl2NO2
Molecular Weight256.17 g/mol
Exact Mass255.08
IUPAC Nametert-butyl N-[3-chloro-2-(chloromethyl)propyl]-N-methylcarbamate
SMILESCN(CC(CCl)CCl)C(=O)OC(C)(C)C
InChIInChI=1S/C10H19Cl2NO2/c1-10(2,3)15-9(14)13(4)7-8(5-11)6-12/h8H,5-7H2,1-4H3
InChIKeyAVXJVWJTTODDGO-UHFFFAOYSA-N
XLogP2.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.17
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-chloro-2-(chloromethyl)propyl]-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 (3-chloropropyl)methylcarbamate
CID 14194551
N-BOC-N,N-Bis(2-chloroethyl)amine
CID 11230235
tert-butyl N-(3-chloro-2-oxopropyl)-N-methylcarbamate
CID 12121520
tert-Butyl N-(2-chloroethyl)-N-methylcarbamate
CID 59840485
tert-Butyl (3-chloropropyl)((tributylstannyl)methyl)carbamate
CID 72734244
tert-butyl N-(3-chloropropyl)-N-methylcarbamate;hydrochloride
CID 139250494
tert-butyl N-(2-chloroethyl)-N-propylcarbamate
CID 23067679
tert-Butyl tert-butyl(3-chloropropyl)carbamate
CID 26370071
tert-Butyl 3-Chloropropyl(cyclopropyl)carbamate
CID 26370076
3-[(1-Chloro-2-methylpropoxy)carbonyl-methylamino]propyl-trimethylazanium
CID 54482603
tert-butyl N-(2-chloroethyl)-N-(2-chloropropyl)carbamate
CID 58913381
tert-Butyl 3-(chloromethyl)azetidine-1-carboxylate
CID 69246021

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-chloro-2-(chloromethyl)propyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-chloro-2-(chloromethyl)propyl]-N-methylcarbamate (CID 59641409) is tert-butyl N-[3-chloro-2-(chloromethyl)propyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-chloro-2-(chloromethyl)propyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-chloro-2-(chloromethyl)propyl]-N-methylcarbamate is CN(CC(CCl)CCl)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-chloro-2-(chloromethyl)propyl]-N-methylcarbamate?
The InChIKey is AVXJVWJTTODDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19Cl2NO2/c1-10(2,3)15-9(14)13(4)7-8(5-11)6-12/h8H,5-7H2,1-4H3.
What are the key properties of tert-butyl N-[3-chloro-2-(chloromethyl)propyl]-N-methylcarbamate?
tert-butyl N-[3-chloro-2-(chloromethyl)propyl]-N-methylcarbamate has a molecular weight of 256.17 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-chloro-2-(chloromethyl)propyl]-N-methylcarbamate is sourced from PubChem (CID 59641409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).