benzyl N-(3-aminopropyl)carbamate;hydrochloride

C11H17ClN2O2 — CID 13196227

IUPACbenzyl N-(3-aminopropyl)carbamate;hydrochloride
SMILESCl.NCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C11H16N2O2.ClH/c12-7-4-8-13-11(14)15-9-10-5-2-1-3-6-10;/h1-3,5-6H,4,7-9,12H2,(H,13,14);1H
InChIKeyXKMBTMXQMDLSRB-UHFFFAOYSA-N
MW244.72 g/mol
LogP1.68
Rot. Bonds5

About benzyl N-(3-aminopropyl)carbamate;hydrochloride

benzyl N-(3-aminopropyl)carbamate;hydrochloride (PubChem CID 13196227) has the molecular formula C11H17ClN2O2 and a molecular weight of 244.72 g/mol. Its IUPAC name is benzyl N-(3-aminopropyl)carbamate;hydrochloride.

Molecular Properties

Compound Namebenzyl N-(3-aminopropyl)carbamate;hydrochloride
PubChem CID13196227
Molecular FormulaC11H17ClN2O2
Molecular Weight244.72 g/mol
Exact Mass244.10
IUPAC Namebenzyl N-(3-aminopropyl)carbamate;hydrochloride
SMILESCl.NCCCNC(=O)OCc1ccccc1
InChIInChI=1S/C11H16N2O2.ClH/c12-7-4-8-13-11(14)15-9-10-5-2-1-3-6-10;/h1-3,5-6H,4,7-9,12H2,(H,13,14);1H
InChIKeyXKMBTMXQMDLSRB-UHFFFAOYSA-N
XLogP1.68
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.72
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-(3-aminopropyl)carbamate;hydrochloride?
The IUPAC name of benzyl N-(3-aminopropyl)carbamate;hydrochloride (CID 13196227) is benzyl N-(3-aminopropyl)carbamate;hydrochloride.
What is the SMILES notation for benzyl N-(3-aminopropyl)carbamate;hydrochloride?
The canonical SMILES for benzyl N-(3-aminopropyl)carbamate;hydrochloride is Cl.NCCCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-(3-aminopropyl)carbamate;hydrochloride?
The InChIKey is XKMBTMXQMDLSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2.ClH/c12-7-4-8-13-11(14)15-9-10-5-2-1-3-6-10;/h1-3,5-6H,4,7-9,12H2,(H,13,14);1H.
What are the key properties of benzyl N-(3-aminopropyl)carbamate;hydrochloride?
benzyl N-(3-aminopropyl)carbamate;hydrochloride has a molecular weight of 244.72 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(3-aminopropyl)carbamate;hydrochloride is sourced from PubChem (CID 13196227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).