2-(3,6-dihydro-2H-pyridin-1-ylmethyl)azepane

C12H22N2 — CID 114410507

IUPAC2-(3,6-dihydro-2H-pyridin-1-ylmethyl)azepane
SMILESC1=CCN(CC2CCCCCN2)CC1
InChIInChI=1S/C12H22N2/c1-3-7-12(13-8-4-1)11-14-9-5-2-6-10-14/h2,5,12-13H,1,3-4,6-11H2
InChIKeyOSZSZMPPWRMFAR-UHFFFAOYSA-N
MW194.32 g/mol
LogP1.78
Rot. Bonds2

About 2-(3,6-dihydro-2H-pyridin-1-ylmethyl)azepane

2-(3,6-dihydro-2H-pyridin-1-ylmethyl)azepane (PubChem CID 114410507) has the molecular formula C12H22N2 and a molecular weight of 194.32 g/mol. Its IUPAC name is 2-(3,6-dihydro-2H-pyridin-1-ylmethyl)azepane.

Molecular Properties

Compound Name2-(3,6-dihydro-2H-pyridin-1-ylmethyl)azepane
PubChem CID114410507
Molecular FormulaC12H22N2
Molecular Weight194.32 g/mol
Exact Mass194.18
IUPAC Name2-(3,6-dihydro-2H-pyridin-1-ylmethyl)azepane
SMILESC1=CCN(CC2CCCCCN2)CC1
InChIInChI=1S/C12H22N2/c1-3-7-12(13-8-4-1)11-14-9-5-2-6-10-14/h2,5,12-13H,1,3-4,6-11H2
InChIKeyOSZSZMPPWRMFAR-UHFFFAOYSA-N
XLogP1.78
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3,6-dihydro-2H-pyridin-1-ylmethyl)morpholine
CID 114410521
2-[2-(2,5-dihydropyrrol-1-yl)ethyl]piperidine
CID 84657646
(2S)-2-[(3,4-dimethylpyrrolidin-1-yl)methyl]piperidine
CID 130522631
3-(azocan-2-ylmethyl)-3-azabicyclo[3.3.1]nonane
CID 114240424
4-[[(2R)-piperidin-2-yl]methyl]thiomorpholine
CID 28787643
4-methyl-1-[[(2S)-piperidin-2-yl]methyl]piperidine
CID 7141723
1-[[(2R)-piperidin-2-yl]methyl]piperidin-4-ol
CID 86323612
4-(azepan-2-ylmethyl)-2,6-dimethylthiomorpholine
CID 64568587
(3R)-3-methyl-1-[[(2R)-piperidin-2-yl]methyl]piperidine
CID 124748585
2-[(3,4,5-trimethylpiperazin-1-yl)methyl]azepane
CID 114547072
2-[(4-methoxypiperidin-1-yl)methyl]azepane
CID 64569369
1-(azepan-2-ylmethyl)-4-methylazepane
CID 64570778

Frequently Asked Questions

What is the IUPAC name of 2-(3,6-dihydro-2H-pyridin-1-ylmethyl)azepane?
The IUPAC name of 2-(3,6-dihydro-2H-pyridin-1-ylmethyl)azepane (CID 114410507) is 2-(3,6-dihydro-2H-pyridin-1-ylmethyl)azepane.
What is the SMILES notation for 2-(3,6-dihydro-2H-pyridin-1-ylmethyl)azepane?
The canonical SMILES for 2-(3,6-dihydro-2H-pyridin-1-ylmethyl)azepane is C1=CCN(CC2CCCCCN2)CC1.
What is the InChIKey of 2-(3,6-dihydro-2H-pyridin-1-ylmethyl)azepane?
The InChIKey is OSZSZMPPWRMFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2/c1-3-7-12(13-8-4-1)11-14-9-5-2-6-10-14/h2,5,12-13H,1,3-4,6-11H2.
What are the key properties of 2-(3,6-dihydro-2H-pyridin-1-ylmethyl)azepane?
2-(3,6-dihydro-2H-pyridin-1-ylmethyl)azepane has a molecular weight of 194.32 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-dihydro-2H-pyridin-1-ylmethyl)azepane is sourced from PubChem (CID 114410507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).