benzyl N-(azepan-4-ylmethyl)carbamate;hydrochloride

C15H23ClN2O2 — CID 118798557

IUPACbenzyl N-(azepan-4-ylmethyl)carbamate;hydrochloride
SMILESCl.O=C(NCC1CCCNCC1)OCc1ccccc1
InChIInChI=1S/C15H22N2O2.ClH/c18-15(19-12-14-5-2-1-3-6-14)17-11-13-7-4-9-16-10-8-13;/h1-3,5-6,13,16H,4,7-12H2,(H,17,18);1H
InChIKeyHYJSDFDBEOMFRV-UHFFFAOYSA-N
MW298.81 g/mol
LogP2.72
Rot. Bonds4

About benzyl N-(azepan-4-ylmethyl)carbamate;hydrochloride

benzyl N-(azepan-4-ylmethyl)carbamate;hydrochloride (PubChem CID 118798557) has the molecular formula C15H23ClN2O2 and a molecular weight of 298.81 g/mol. Its IUPAC name is benzyl N-(azepan-4-ylmethyl)carbamate;hydrochloride.

Molecular Properties

Compound Namebenzyl N-(azepan-4-ylmethyl)carbamate;hydrochloride
PubChem CID118798557
Molecular FormulaC15H23ClN2O2
Molecular Weight298.81 g/mol
Exact Mass298.14
IUPAC Namebenzyl N-(azepan-4-ylmethyl)carbamate;hydrochloride
SMILESCl.O=C(NCC1CCCNCC1)OCc1ccccc1
InChIInChI=1S/C15H22N2O2.ClH/c18-15(19-12-14-5-2-1-3-6-14)17-11-13-7-4-9-16-10-8-13;/h1-3,5-6,13,16H,4,7-12H2,(H,17,18);1H
InChIKeyHYJSDFDBEOMFRV-UHFFFAOYSA-N
XLogP2.72
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.81
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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benzyl N-(thian-3-ylmethyl)carbamate
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benzyl N-(spiro[2.5]octan-6-ylmethyl)carbamate
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2-phenylethyl N-(cyclopentylmethyl)carbamate
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3-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of benzyl N-(azepan-4-ylmethyl)carbamate;hydrochloride?
The IUPAC name of benzyl N-(azepan-4-ylmethyl)carbamate;hydrochloride (CID 118798557) is benzyl N-(azepan-4-ylmethyl)carbamate;hydrochloride.
What is the SMILES notation for benzyl N-(azepan-4-ylmethyl)carbamate;hydrochloride?
The canonical SMILES for benzyl N-(azepan-4-ylmethyl)carbamate;hydrochloride is Cl.O=C(NCC1CCCNCC1)OCc1ccccc1.
What is the InChIKey of benzyl N-(azepan-4-ylmethyl)carbamate;hydrochloride?
The InChIKey is HYJSDFDBEOMFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2.ClH/c18-15(19-12-14-5-2-1-3-6-14)17-11-13-7-4-9-16-10-8-13;/h1-3,5-6,13,16H,4,7-12H2,(H,17,18);1H.
What are the key properties of benzyl N-(azepan-4-ylmethyl)carbamate;hydrochloride?
benzyl N-(azepan-4-ylmethyl)carbamate;hydrochloride has a molecular weight of 298.81 g/mol, XLogP of 2.72, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(azepan-4-ylmethyl)carbamate;hydrochloride is sourced from PubChem (CID 118798557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).