1-(3,4-dihydropyridin-4-ylmethyl)azepane

C12H20N2 — CID 123659054

IUPAC1-(3,4-dihydropyridin-4-ylmethyl)azepane
SMILESC1=CC(CN2CCCCCC2)CC=N1
InChIInChI=1S/C12H20N2/c1-2-4-10-14(9-3-1)11-12-5-7-13-8-6-12/h5,7-8,12H,1-4,6,9-11H2
InChIKeyBXJMOICSOCTNBR-UHFFFAOYSA-N
MW192.31 g/mol
LogP2.47
Rot. Bonds2

About 1-(3,4-dihydropyridin-4-ylmethyl)azepane

1-(3,4-dihydropyridin-4-ylmethyl)azepane (PubChem CID 123659054) has the molecular formula C12H20N2 and a molecular weight of 192.31 g/mol. Its IUPAC name is 1-(3,4-dihydropyridin-4-ylmethyl)azepane.

Molecular Properties

Compound Name1-(3,4-dihydropyridin-4-ylmethyl)azepane
PubChem CID123659054
Molecular FormulaC12H20N2
Molecular Weight192.31 g/mol
Exact Mass192.16
IUPAC Name1-(3,4-dihydropyridin-4-ylmethyl)azepane
SMILESC1=CC(CN2CCCCCC2)CC=N1
InChIInChI=1S/C12H20N2/c1-2-4-10-14(9-3-1)11-12-5-7-13-8-6-12/h5,7-8,12H,1-4,6,9-11H2
InChIKeyBXJMOICSOCTNBR-UHFFFAOYSA-N
XLogP2.47
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.31
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3,4-dihydropyridin-3-ylmethyl)-N-ethylethanamine
CID 143866626
N-[2-(3,4-dihydropyridin-4-yl)ethyl]-N-methylpropan-2-amine
CID 168940529

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydropyridin-4-ylmethyl)azepane?
The IUPAC name of 1-(3,4-dihydropyridin-4-ylmethyl)azepane (CID 123659054) is 1-(3,4-dihydropyridin-4-ylmethyl)azepane.
What is the SMILES notation for 1-(3,4-dihydropyridin-4-ylmethyl)azepane?
The canonical SMILES for 1-(3,4-dihydropyridin-4-ylmethyl)azepane is C1=CC(CN2CCCCCC2)CC=N1.
What is the InChIKey of 1-(3,4-dihydropyridin-4-ylmethyl)azepane?
The InChIKey is BXJMOICSOCTNBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2/c1-2-4-10-14(9-3-1)11-12-5-7-13-8-6-12/h5,7-8,12H,1-4,6,9-11H2.
What are the key properties of 1-(3,4-dihydropyridin-4-ylmethyl)azepane?
1-(3,4-dihydropyridin-4-ylmethyl)azepane has a molecular weight of 192.31 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydropyridin-4-ylmethyl)azepane is sourced from PubChem (CID 123659054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).