1-pyridin-3-ylhexyl N-methylcarbamate

C13H20N2O2 — CID 67346880

IUPAC1-pyridin-3-ylhexyl N-methylcarbamate
SMILESCCCCCC(OC(=O)NC)c1cccnc1
InChIInChI=1S/C13H20N2O2/c1-3-4-5-8-12(17-13(16)14-2)11-7-6-9-15-10-11/h6-7,9-10,12H,3-5,8H2,1-2H3,(H,14,16)
InChIKeyQUMLZLUDVNOFTN-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.06
Rot. Bonds6

About 1-pyridin-3-ylhexyl N-methylcarbamate

1-pyridin-3-ylhexyl N-methylcarbamate (PubChem CID 67346880) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1-pyridin-3-ylhexyl N-methylcarbamate.

Molecular Properties

Compound Name1-pyridin-3-ylhexyl N-methylcarbamate
PubChem CID67346880
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name1-pyridin-3-ylhexyl N-methylcarbamate
SMILESCCCCCC(OC(=O)NC)c1cccnc1
InChIInChI=1S/C13H20N2O2/c1-3-4-5-8-12(17-13(16)14-2)11-7-6-9-15-10-11/h6-7,9-10,12H,3-5,8H2,1-2H3,(H,14,16)
InChIKeyQUMLZLUDVNOFTN-UHFFFAOYSA-N
XLogP3.06
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.06
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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Related Compounds

3-tridecan-7-ylpyridine
CID 129119745
3-decan-5-ylpyridine
CID 170375029
(1S)-1-pyridin-3-ylhexan-1-amine
CID 94506966
3-(1-bromoheptyl)pyridine
CID 140580722
3-dodecan-5-ylpyridine
CID 71051175
bis(1-phenyloctyl) carbonate
CID 67179048
3-(1-fluoroheptan-2-yl)pyridine
CID 150907283
N-[(1S)-1-pyridin-3-ylethyl]undecan-6-amine
CID 81407378
1-pyridin-3-yldecylhydrazine
CID 105196150
N-(1-pyridin-3-ylethyl)heptan-2-amine
CID 43203632
1-phenylhexyl benzoate
CID 57263824
[(1R)-2-chloro-1-phenylethyl] N-methylcarbamate
CID 11975171

Frequently Asked Questions

What is the IUPAC name of 1-pyridin-3-ylhexyl N-methylcarbamate?
The IUPAC name of 1-pyridin-3-ylhexyl N-methylcarbamate (CID 67346880) is 1-pyridin-3-ylhexyl N-methylcarbamate.
What is the SMILES notation for 1-pyridin-3-ylhexyl N-methylcarbamate?
The canonical SMILES for 1-pyridin-3-ylhexyl N-methylcarbamate is CCCCCC(OC(=O)NC)c1cccnc1.
What is the InChIKey of 1-pyridin-3-ylhexyl N-methylcarbamate?
The InChIKey is QUMLZLUDVNOFTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-3-4-5-8-12(17-13(16)14-2)11-7-6-9-15-10-11/h6-7,9-10,12H,3-5,8H2,1-2H3,(H,14,16).
What are the key properties of 1-pyridin-3-ylhexyl N-methylcarbamate?
1-pyridin-3-ylhexyl N-methylcarbamate has a molecular weight of 236.31 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-3-ylhexyl N-methylcarbamate is sourced from PubChem (CID 67346880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).