benzyl N-[4-(aminomethyl)phenyl]-N-(nitrosomethyl)carbamate

C16H17N3O3 — CID 91479548

IUPACbenzyl N-[4-(aminomethyl)phenyl]-N-(nitrosomethyl)carbamate
SMILESNCc1ccc(N(CN=O)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C16H17N3O3/c17-10-13-6-8-15(9-7-13)19(12-18-21)16(20)22-11-14-4-2-1-3-5-14/h1-9H,10-12,17H2
InChIKeyUROHJFOHOTWZOJ-UHFFFAOYSA-N
MW299.33 g/mol
LogP3.01
Rot. Bonds6

About benzyl N-[4-(aminomethyl)phenyl]-N-(nitrosomethyl)carbamate

benzyl N-[4-(aminomethyl)phenyl]-N-(nitrosomethyl)carbamate (PubChem CID 91479548) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is benzyl N-[4-(aminomethyl)phenyl]-N-(nitrosomethyl)carbamate.

Molecular Properties

Compound Namebenzyl N-[4-(aminomethyl)phenyl]-N-(nitrosomethyl)carbamate
PubChem CID91479548
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Namebenzyl N-[4-(aminomethyl)phenyl]-N-(nitrosomethyl)carbamate
SMILESNCc1ccc(N(CN=O)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C16H17N3O3/c17-10-13-6-8-15(9-7-13)19(12-18-21)16(20)22-11-14-4-2-1-3-5-14/h1-9H,10-12,17H2
InChIKeyUROHJFOHOTWZOJ-UHFFFAOYSA-N
XLogP3.01
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl N-[4-(aminomethyl)phenyl]-N-(nitrosomethyl)carbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-(aminomethyl)phenyl]-N-(nitrosomethyl)carbamate?
The IUPAC name of benzyl N-[4-(aminomethyl)phenyl]-N-(nitrosomethyl)carbamate (CID 91479548) is benzyl N-[4-(aminomethyl)phenyl]-N-(nitrosomethyl)carbamate.
What is the SMILES notation for benzyl N-[4-(aminomethyl)phenyl]-N-(nitrosomethyl)carbamate?
The canonical SMILES for benzyl N-[4-(aminomethyl)phenyl]-N-(nitrosomethyl)carbamate is NCc1ccc(N(CN=O)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl N-[4-(aminomethyl)phenyl]-N-(nitrosomethyl)carbamate?
The InChIKey is UROHJFOHOTWZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3/c17-10-13-6-8-15(9-7-13)19(12-18-21)16(20)22-11-14-4-2-1-3-5-14/h1-9H,10-12,17H2.
What are the key properties of benzyl N-[4-(aminomethyl)phenyl]-N-(nitrosomethyl)carbamate?
benzyl N-[4-(aminomethyl)phenyl]-N-(nitrosomethyl)carbamate has a molecular weight of 299.33 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-(aminomethyl)phenyl]-N-(nitrosomethyl)carbamate is sourced from PubChem (CID 91479548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).