benzyl 5-aminopentanoate;hydrochloride

C12H18ClNO2 — CID 19918720

IUPACbenzyl 5-aminopentanoate;hydrochloride
SMILESCl.NCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C12H17NO2.ClH/c13-9-5-4-8-12(14)15-10-11-6-2-1-3-7-11;/h1-3,6-7H,4-5,8-10,13H2;1H
InChIKeyBXYROAZHUJRZPD-UHFFFAOYSA-N
MW243.73 g/mol
LogP2.28
Rot. Bonds6

About benzyl 5-aminopentanoate;hydrochloride

benzyl 5-aminopentanoate;hydrochloride (PubChem CID 19918720) has the molecular formula C12H18ClNO2 and a molecular weight of 243.73 g/mol. Its IUPAC name is benzyl 5-aminopentanoate;hydrochloride.

Molecular Properties

Compound Namebenzyl 5-aminopentanoate;hydrochloride
PubChem CID19918720
Molecular FormulaC12H18ClNO2
Molecular Weight243.73 g/mol
Exact Mass243.10
IUPAC Namebenzyl 5-aminopentanoate;hydrochloride
SMILESCl.NCCCCC(=O)OCc1ccccc1
InChIInChI=1S/C12H17NO2.ClH/c13-9-5-4-8-12(14)15-10-11-6-2-1-3-7-11;/h1-3,6-7H,4-5,8-10,13H2;1H
InChIKeyBXYROAZHUJRZPD-UHFFFAOYSA-N
XLogP2.28
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.73
LogP ≤ 52.28
H-Bond Donors ≤ 51
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 5-aminopentanoate;hydrochloride?
The IUPAC name of benzyl 5-aminopentanoate;hydrochloride (CID 19918720) is benzyl 5-aminopentanoate;hydrochloride.
What is the SMILES notation for benzyl 5-aminopentanoate;hydrochloride?
The canonical SMILES for benzyl 5-aminopentanoate;hydrochloride is Cl.NCCCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 5-aminopentanoate;hydrochloride?
The InChIKey is BXYROAZHUJRZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2.ClH/c13-9-5-4-8-12(14)15-10-11-6-2-1-3-7-11;/h1-3,6-7H,4-5,8-10,13H2;1H.
What are the key properties of benzyl 5-aminopentanoate;hydrochloride?
benzyl 5-aminopentanoate;hydrochloride has a molecular weight of 243.73 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-aminopentanoate;hydrochloride is sourced from PubChem (CID 19918720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).