(3S)-3-methyl-3,4-dihydro-2H-azepine

C7H11N — CID 121321315

IUPAC(3S)-3-methyl-3,4-dihydro-2H-azepine
SMILESC[C@H]1CC=CC=NC1
InChIInChI=1S/C7H11N/c1-7-4-2-3-5-8-6-7/h2-3,5,7H,4,6H2,1H3/t7-/m0/s1
InChIKeyPZWNDCFLSVWRIA-ZETCQYMHSA-N
MW109.17 g/mol
LogP1.65
Rot. Bonds

About (3S)-3-methyl-3,4-dihydro-2H-azepine

(3S)-3-methyl-3,4-dihydro-2H-azepine (PubChem CID 121321315) has the molecular formula C7H11N and a molecular weight of 109.17 g/mol. Its IUPAC name is (3S)-3-methyl-3,4-dihydro-2H-azepine.

Molecular Properties

Compound Name(3S)-3-methyl-3,4-dihydro-2H-azepine
PubChem CID121321315
Molecular FormulaC7H11N
Molecular Weight109.17 g/mol
Exact Mass109.09
IUPAC Name(3S)-3-methyl-3,4-dihydro-2H-azepine
SMILESC[C@H]1CC=CC=NC1
InChIInChI=1S/C7H11N/c1-7-4-2-3-5-8-6-7/h2-3,5,7H,4,6H2,1H3/t7-/m0/s1
InChIKeyPZWNDCFLSVWRIA-ZETCQYMHSA-N
XLogP1.65
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.17
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-3,4-dihydro-2H-azepine?
The IUPAC name of (3S)-3-methyl-3,4-dihydro-2H-azepine (CID 121321315) is (3S)-3-methyl-3,4-dihydro-2H-azepine.
What is the SMILES notation for (3S)-3-methyl-3,4-dihydro-2H-azepine?
The canonical SMILES for (3S)-3-methyl-3,4-dihydro-2H-azepine is C[C@H]1CC=CC=NC1.
What is the InChIKey of (3S)-3-methyl-3,4-dihydro-2H-azepine?
The InChIKey is PZWNDCFLSVWRIA-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H11N/c1-7-4-2-3-5-8-6-7/h2-3,5,7H,4,6H2,1H3/t7-/m0/s1.
What are the key properties of (3S)-3-methyl-3,4-dihydro-2H-azepine?
(3S)-3-methyl-3,4-dihydro-2H-azepine has a molecular weight of 109.17 g/mol, XLogP of 1.65, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-3,4-dihydro-2H-azepine is sourced from PubChem (CID 121321315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).