3-[(1R)-cyclohexa-2,4-dien-1-yl]-1-methyl-2,3,4,5-tetrahydroazepine

C13H19N — CID 141450426

IUPAC3-[(1R)-cyclohexa-2,4-dien-1-yl]-1-methyl-2,3,4,5-tetrahydroazepine
SMILESCN1C=CCCC([C@H]2C=CC=CC2)C1
InChIInChI=1S/C13H19N/c1-14-10-6-5-9-13(11-14)12-7-3-2-4-8-12/h2-4,6-7,10,12-13H,5,8-9,11H2,1H3/t12-,13?/m0/s1
InChIKeyOGNCSXIWMFQZJA-UEWDXFNNSA-N
MW189.30 g/mol
LogP2.97
Rot. Bonds1

About 3-[(1R)-cyclohexa-2,4-dien-1-yl]-1-methyl-2,3,4,5-tetrahydroazepine

3-[(1R)-cyclohexa-2,4-dien-1-yl]-1-methyl-2,3,4,5-tetrahydroazepine (PubChem CID 141450426) has the molecular formula C13H19N and a molecular weight of 189.30 g/mol. Its IUPAC name is 3-[(1R)-cyclohexa-2,4-dien-1-yl]-1-methyl-2,3,4,5-tetrahydroazepine.

Molecular Properties

Compound Name3-[(1R)-cyclohexa-2,4-dien-1-yl]-1-methyl-2,3,4,5-tetrahydroazepine
PubChem CID141450426
Molecular FormulaC13H19N
Molecular Weight189.30 g/mol
Exact Mass189.15
IUPAC Name3-[(1R)-cyclohexa-2,4-dien-1-yl]-1-methyl-2,3,4,5-tetrahydroazepine
SMILESCN1C=CCCC([C@H]2C=CC=CC2)C1
InChIInChI=1S/C13H19N/c1-14-10-6-5-9-13(11-14)12-7-3-2-4-8-12/h2-4,6-7,10,12-13H,5,8-9,11H2,1H3/t12-,13?/m0/s1
InChIKeyOGNCSXIWMFQZJA-UEWDXFNNSA-N
XLogP2.97
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.30
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-cyclohexa-2,4-dien-1-yl]-1-methyl-2,3,4,5-tetrahydroazepine?
The IUPAC name of 3-[(1R)-cyclohexa-2,4-dien-1-yl]-1-methyl-2,3,4,5-tetrahydroazepine (CID 141450426) is 3-[(1R)-cyclohexa-2,4-dien-1-yl]-1-methyl-2,3,4,5-tetrahydroazepine.
What is the SMILES notation for 3-[(1R)-cyclohexa-2,4-dien-1-yl]-1-methyl-2,3,4,5-tetrahydroazepine?
The canonical SMILES for 3-[(1R)-cyclohexa-2,4-dien-1-yl]-1-methyl-2,3,4,5-tetrahydroazepine is CN1C=CCCC([C@H]2C=CC=CC2)C1.
What is the InChIKey of 3-[(1R)-cyclohexa-2,4-dien-1-yl]-1-methyl-2,3,4,5-tetrahydroazepine?
The InChIKey is OGNCSXIWMFQZJA-UEWDXFNNSA-N. The full InChI is InChI=1S/C13H19N/c1-14-10-6-5-9-13(11-14)12-7-3-2-4-8-12/h2-4,6-7,10,12-13H,5,8-9,11H2,1H3/t12-,13?/m0/s1.
What are the key properties of 3-[(1R)-cyclohexa-2,4-dien-1-yl]-1-methyl-2,3,4,5-tetrahydroazepine?
3-[(1R)-cyclohexa-2,4-dien-1-yl]-1-methyl-2,3,4,5-tetrahydroazepine has a molecular weight of 189.30 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-cyclohexa-2,4-dien-1-yl]-1-methyl-2,3,4,5-tetrahydroazepine is sourced from PubChem (CID 141450426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).