benzyl N-(methylamino)carbamate;hydrochloride

C9H13ClN2O2 — CID 24801390

IUPACbenzyl N-(methylamino)carbamate;hydrochloride
SMILESCNNC(=O)OCc1ccccc1.Cl
InChIInChI=1S/C9H12N2O2.ClH/c1-10-11-9(12)13-7-8-5-3-2-4-6-8;/h2-6,10H,7H2,1H3,(H,11,12);1H
InChIKeyKBENHDNRAGIFJV-UHFFFAOYSA-N
MW216.67 g/mol
LogP1.47
Rot. Bonds3

About benzyl N-(methylamino)carbamate;hydrochloride

benzyl N-(methylamino)carbamate;hydrochloride (PubChem CID 24801390) has the molecular formula C9H13ClN2O2 and a molecular weight of 216.67 g/mol. Its IUPAC name is benzyl N-(methylamino)carbamate;hydrochloride.

Molecular Properties

Compound Namebenzyl N-(methylamino)carbamate;hydrochloride
PubChem CID24801390
Molecular FormulaC9H13ClN2O2
Molecular Weight216.67 g/mol
Exact Mass216.07
IUPAC Namebenzyl N-(methylamino)carbamate;hydrochloride
SMILESCNNC(=O)OCc1ccccc1.Cl
InChIInChI=1S/C9H12N2O2.ClH/c1-10-11-9(12)13-7-8-5-3-2-4-6-8;/h2-6,10H,7H2,1H3,(H,11,12);1H
InChIKeyKBENHDNRAGIFJV-UHFFFAOYSA-N
XLogP1.47
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.67
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl N-(methylamino)carbamate;hydrochloride 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

benzyl N-(methoxycarbonylamino)carbamate
CID 71669783
benzyl N-(carbamoylamino)carbamate
CID 141421180
benzyl N-[2-(methylamino)ethyl]carbamate
CID 10822258
benzyl N-chlorocarbamate
CID 2755304
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
benzyl N-benzamidocarbamate
CID 4935848
benzyl N-[2-(methylamino)-3-(phenylmethoxycarbonylamino)propyl]carbamate
CID 59366972
benzyl N-[3-(methylamino)-3-oxoprop-1-en-2-yl]carbamate
CID 131853224
benzyl carbamate;heptahydrochloride
CID 141351835
benzyl acetate
CID 8785
benzyl N-ethylcarbamate;ethane;molecular hydrogen
CID 143096019
benzyl N-(2,2-dimethylpropyl)carbamate
CID 10846637

Frequently Asked Questions

What is the IUPAC name of benzyl N-(methylamino)carbamate;hydrochloride?
The IUPAC name of benzyl N-(methylamino)carbamate;hydrochloride (CID 24801390) is benzyl N-(methylamino)carbamate;hydrochloride.
What is the SMILES notation for benzyl N-(methylamino)carbamate;hydrochloride?
The canonical SMILES for benzyl N-(methylamino)carbamate;hydrochloride is CNNC(=O)OCc1ccccc1.Cl.
What is the InChIKey of benzyl N-(methylamino)carbamate;hydrochloride?
The InChIKey is KBENHDNRAGIFJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2.ClH/c1-10-11-9(12)13-7-8-5-3-2-4-6-8;/h2-6,10H,7H2,1H3,(H,11,12);1H.
What are the key properties of benzyl N-(methylamino)carbamate;hydrochloride?
benzyl N-(methylamino)carbamate;hydrochloride has a molecular weight of 216.67 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(methylamino)carbamate;hydrochloride is sourced from PubChem (CID 24801390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).