chloromethyl N-(methylamino)-N-propylcarbamate

C6H13ClN2O2 — CID 21361212

IUPACchloromethyl N-(methylamino)-N-propylcarbamate
SMILESCCCN(NC)C(=O)OCCl
InChIInChI=1S/C6H13ClN2O2/c1-3-4-9(8-2)6(10)11-5-7/h8H,3-5H2,1-2H3
InChIKeyVEDHQPCKJWPHBT-UHFFFAOYSA-N
MW180.63 g/mol
LogP1.17
Rot. Bonds4

About chloromethyl N-(methylamino)-N-propylcarbamate

chloromethyl N-(methylamino)-N-propylcarbamate (PubChem CID 21361212) has the molecular formula C6H13ClN2O2 and a molecular weight of 180.63 g/mol. Its IUPAC name is chloromethyl N-(methylamino)-N-propylcarbamate.

Molecular Properties

Compound Namechloromethyl N-(methylamino)-N-propylcarbamate
PubChem CID21361212
Molecular FormulaC6H13ClN2O2
Molecular Weight180.63 g/mol
Exact Mass180.07
IUPAC Namechloromethyl N-(methylamino)-N-propylcarbamate
SMILESCCCN(NC)C(=O)OCCl
InChIInChI=1S/C6H13ClN2O2/c1-3-4-9(8-2)6(10)11-5-7/h8H,3-5H2,1-2H3
InChIKeyVEDHQPCKJWPHBT-UHFFFAOYSA-N
XLogP1.17
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.63
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze chloromethyl N-(methylamino)-N-propylcarbamate 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

butyl N-ethyl-N-(methylamino)carbamate
CID 87167389
chloromethyl N,N-di(pentadecyl)carbamate
CID 177225188
[ethyl-[methylamino(propyl)carbamoyl]amino]-methylazanide;ruthenium(1+)
CID 143111102
chloromethyl butanoate
CID 2725008
chloromethyl propyl carbonate
CID 22595330
methyl N-[2-(dimethylamino)ethyl]-N-propylcarbamate
CID 115612493
amino N-amino-N-propylcarbamate
CID 57295452
pentyl N-methyl-N-propylcarbamate
CID 58662040
chloromethyl 2-(diethylamino)ethyl carbonate
CID 54133141
bis[(dipropylamino)methyl] propanedioate
CID 130471767
3-amino-1-ethyl-1-propylurea
CID 43269070
N-amino-N-(methylamino)propan-1-amine
CID 54265310

Frequently Asked Questions

What is the IUPAC name of chloromethyl N-(methylamino)-N-propylcarbamate?
The IUPAC name of chloromethyl N-(methylamino)-N-propylcarbamate (CID 21361212) is chloromethyl N-(methylamino)-N-propylcarbamate.
What is the SMILES notation for chloromethyl N-(methylamino)-N-propylcarbamate?
The canonical SMILES for chloromethyl N-(methylamino)-N-propylcarbamate is CCCN(NC)C(=O)OCCl.
What is the InChIKey of chloromethyl N-(methylamino)-N-propylcarbamate?
The InChIKey is VEDHQPCKJWPHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13ClN2O2/c1-3-4-9(8-2)6(10)11-5-7/h8H,3-5H2,1-2H3.
What are the key properties of chloromethyl N-(methylamino)-N-propylcarbamate?
chloromethyl N-(methylamino)-N-propylcarbamate has a molecular weight of 180.63 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl N-(methylamino)-N-propylcarbamate is sourced from PubChem (CID 21361212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).