2-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)azepane

C18H27N — CID 79117995

IUPAC2-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)azepane
SMILESCC1(CC2CCCc3ccccc32)CCCCCN1
InChIInChI=1S/C18H27N/c1-18(12-5-2-6-13-19-18)14-16-10-7-9-15-8-3-4-11-17(15)16/h3-4,8,11,16,19H,2,5-7,9-10,12-14H2,1H3
InChIKeyVYNWFTXWRHGXHB-UHFFFAOYSA-N
MW257.42 g/mol
LogP4.42
Rot. Bonds2

About 2-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)azepane

2-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)azepane (PubChem CID 79117995) has the molecular formula C18H27N and a molecular weight of 257.42 g/mol. Its IUPAC name is 2-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)azepane.

Molecular Properties

Compound Name2-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)azepane
PubChem CID79117995
Molecular FormulaC18H27N
Molecular Weight257.42 g/mol
Exact Mass257.21
IUPAC Name2-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)azepane
SMILESCC1(CC2CCCc3ccccc32)CCCCCN1
InChIInChI=1S/C18H27N/c1-18(12-5-2-6-13-19-18)14-16-10-7-9-15-8-3-4-11-17(15)16/h3-4,8,11,16,19H,2,5-7,9-10,12-14H2,1H3
InChIKeyVYNWFTXWRHGXHB-UHFFFAOYSA-N
XLogP4.42
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.42
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)azepane?
The IUPAC name of 2-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)azepane (CID 79117995) is 2-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)azepane.
What is the SMILES notation for 2-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)azepane?
The canonical SMILES for 2-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)azepane is CC1(CC2CCCc3ccccc32)CCCCCN1.
What is the InChIKey of 2-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)azepane?
The InChIKey is VYNWFTXWRHGXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N/c1-18(12-5-2-6-13-19-18)14-16-10-7-9-15-8-3-4-11-17(15)16/h3-4,8,11,16,19H,2,5-7,9-10,12-14H2,1H3.
What are the key properties of 2-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)azepane?
2-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)azepane has a molecular weight of 257.42 g/mol, XLogP of 4.42, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)azepane is sourced from PubChem (CID 79117995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).