benzyl N-(4-aminobutyl)carbamate;hydrochloride

C12H19ClN2O2 — CID 13120301

IUPACbenzyl N-(4-aminobutyl)carbamate;hydrochloride
SMILESCl.NCCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C12H18N2O2.ClH/c13-8-4-5-9-14-12(15)16-10-11-6-2-1-3-7-11;/h1-3,6-7H,4-5,8-10,13H2,(H,14,15);1H
InChIKeyZVNNCIIFBSRHFE-UHFFFAOYSA-N
MW258.75 g/mol
LogP2.07
Rot. Bonds6

About benzyl N-(4-aminobutyl)carbamate;hydrochloride

benzyl N-(4-aminobutyl)carbamate;hydrochloride (PubChem CID 13120301) has the molecular formula C12H19ClN2O2 and a molecular weight of 258.75 g/mol. Its IUPAC name is benzyl N-(4-aminobutyl)carbamate;hydrochloride.

Molecular Properties

Compound Namebenzyl N-(4-aminobutyl)carbamate;hydrochloride
PubChem CID13120301
Molecular FormulaC12H19ClN2O2
Molecular Weight258.75 g/mol
Exact Mass258.11
IUPAC Namebenzyl N-(4-aminobutyl)carbamate;hydrochloride
SMILESCl.NCCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C12H18N2O2.ClH/c13-8-4-5-9-14-12(15)16-10-11-6-2-1-3-7-11;/h1-3,6-7H,4-5,8-10,13H2,(H,14,15);1H
InChIKeyZVNNCIIFBSRHFE-UHFFFAOYSA-N
XLogP2.07
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.75
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl N-(4-aminobutyl)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

Frequently Asked Questions

What is the IUPAC name of benzyl N-(4-aminobutyl)carbamate;hydrochloride?
The IUPAC name of benzyl N-(4-aminobutyl)carbamate;hydrochloride (CID 13120301) is benzyl N-(4-aminobutyl)carbamate;hydrochloride.
What is the SMILES notation for benzyl N-(4-aminobutyl)carbamate;hydrochloride?
The canonical SMILES for benzyl N-(4-aminobutyl)carbamate;hydrochloride is Cl.NCCCCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-(4-aminobutyl)carbamate;hydrochloride?
The InChIKey is ZVNNCIIFBSRHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2.ClH/c13-8-4-5-9-14-12(15)16-10-11-6-2-1-3-7-11;/h1-3,6-7H,4-5,8-10,13H2,(H,14,15);1H.
What are the key properties of benzyl N-(4-aminobutyl)carbamate;hydrochloride?
benzyl N-(4-aminobutyl)carbamate;hydrochloride has a molecular weight of 258.75 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(4-aminobutyl)carbamate;hydrochloride is sourced from PubChem (CID 13120301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).