benzyl N-(6-hydroxyhexyl)carbamate

C14H21NO3 — CID 4184071

IUPACbenzyl N-(6-hydroxyhexyl)carbamate
SMILESO=C(NCCCCCCO)OCc1ccccc1
InChIInChI=1S/C14H21NO3/c16-11-7-2-1-6-10-15-14(17)18-12-13-8-4-3-5-9-13/h3-5,8-9,16H,1-2,6-7,10-12H2,(H,15,17)
InChIKeyJMOQYRXPJQMWRQ-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.47
Rot. Bonds8

About benzyl N-(6-hydroxyhexyl)carbamate

benzyl N-(6-hydroxyhexyl)carbamate (PubChem CID 4184071) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is benzyl N-(6-hydroxyhexyl)carbamate.

Molecular Properties

Compound Namebenzyl N-(6-hydroxyhexyl)carbamate
PubChem CID4184071
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Namebenzyl N-(6-hydroxyhexyl)carbamate
SMILESO=C(NCCCCCCO)OCc1ccccc1
InChIInChI=1S/C14H21NO3/c16-11-7-2-1-6-10-15-14(17)18-12-13-8-4-3-5-9-13/h3-5,8-9,16H,1-2,6-7,10-12H2,(H,15,17)
InChIKeyJMOQYRXPJQMWRQ-UHFFFAOYSA-N
XLogP2.47
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.47
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-(6-hydroxyhexyl)carbamate?
The IUPAC name of benzyl N-(6-hydroxyhexyl)carbamate (CID 4184071) is benzyl N-(6-hydroxyhexyl)carbamate.
What is the SMILES notation for benzyl N-(6-hydroxyhexyl)carbamate?
The canonical SMILES for benzyl N-(6-hydroxyhexyl)carbamate is O=C(NCCCCCCO)OCc1ccccc1.
What is the InChIKey of benzyl N-(6-hydroxyhexyl)carbamate?
The InChIKey is JMOQYRXPJQMWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c16-11-7-2-1-6-10-15-14(17)18-12-13-8-4-3-5-9-13/h3-5,8-9,16H,1-2,6-7,10-12H2,(H,15,17).
What are the key properties of benzyl N-(6-hydroxyhexyl)carbamate?
benzyl N-(6-hydroxyhexyl)carbamate has a molecular weight of 251.33 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(6-hydroxyhexyl)carbamate is sourced from PubChem (CID 4184071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).