(2S,5R)-5,7-dimethyl-2-propan-2-yl-3,4,5,6-tetrahydro-2H-azepine

C11H21N — CID 134889674

IUPAC(2S,5R)-5,7-dimethyl-2-propan-2-yl-3,4,5,6-tetrahydro-2H-azepine
SMILESCC1=N[C@H](C(C)C)CC[C@@H](C)C1
InChIInChI=1S/C11H21N/c1-8(2)11-6-5-9(3)7-10(4)12-11/h8-9,11H,5-7H2,1-4H3/t9-,11+/m1/s1
InChIKeyGJLZHZSWVJXFSH-KOLCDFICSA-N
MW167.30 g/mol
LogP3.29
Rot. Bonds1

About (2S,5R)-5,7-dimethyl-2-propan-2-yl-3,4,5,6-tetrahydro-2H-azepine

(2S,5R)-5,7-dimethyl-2-propan-2-yl-3,4,5,6-tetrahydro-2H-azepine (PubChem CID 134889674) has the molecular formula C11H21N and a molecular weight of 167.30 g/mol. Its IUPAC name is (2S,5R)-5,7-dimethyl-2-propan-2-yl-3,4,5,6-tetrahydro-2H-azepine.

Molecular Properties

Compound Name(2S,5R)-5,7-dimethyl-2-propan-2-yl-3,4,5,6-tetrahydro-2H-azepine
PubChem CID134889674
Molecular FormulaC11H21N
Molecular Weight167.30 g/mol
Exact Mass167.17
IUPAC Name(2S,5R)-5,7-dimethyl-2-propan-2-yl-3,4,5,6-tetrahydro-2H-azepine
SMILESCC1=N[C@H](C(C)C)CC[C@@H](C)C1
InChIInChI=1S/C11H21N/c1-8(2)11-6-5-9(3)7-10(4)12-11/h8-9,11H,5-7H2,1-4H3/t9-,11+/m1/s1
InChIKeyGJLZHZSWVJXFSH-KOLCDFICSA-N
XLogP3.29
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.30
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5,7-dimethyl-2-propan-2-yl-3,4,5,6-tetrahydro-2H-azepine?
The IUPAC name of (2S,5R)-5,7-dimethyl-2-propan-2-yl-3,4,5,6-tetrahydro-2H-azepine (CID 134889674) is (2S,5R)-5,7-dimethyl-2-propan-2-yl-3,4,5,6-tetrahydro-2H-azepine.
What is the SMILES notation for (2S,5R)-5,7-dimethyl-2-propan-2-yl-3,4,5,6-tetrahydro-2H-azepine?
The canonical SMILES for (2S,5R)-5,7-dimethyl-2-propan-2-yl-3,4,5,6-tetrahydro-2H-azepine is CC1=N[C@H](C(C)C)CC[C@@H](C)C1.
What is the InChIKey of (2S,5R)-5,7-dimethyl-2-propan-2-yl-3,4,5,6-tetrahydro-2H-azepine?
The InChIKey is GJLZHZSWVJXFSH-KOLCDFICSA-N. The full InChI is InChI=1S/C11H21N/c1-8(2)11-6-5-9(3)7-10(4)12-11/h8-9,11H,5-7H2,1-4H3/t9-,11+/m1/s1.
What are the key properties of (2S,5R)-5,7-dimethyl-2-propan-2-yl-3,4,5,6-tetrahydro-2H-azepine?
(2S,5R)-5,7-dimethyl-2-propan-2-yl-3,4,5,6-tetrahydro-2H-azepine has a molecular weight of 167.30 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5,7-dimethyl-2-propan-2-yl-3,4,5,6-tetrahydro-2H-azepine is sourced from PubChem (CID 134889674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).