1-methyl-2,3,6,7-tetrahydroazepin-4-ol

C7H13NO — CID 163247622

IUPAC1-methyl-2,3,6,7-tetrahydroazepin-4-ol
SMILESCN1CCC=C(O)CC1
InChIInChI=1S/C7H13NO/c1-8-5-2-3-7(9)4-6-8/h3,9H,2,4-6H2,1H3
InChIKeyXSHQFYFUWLDYMW-UHFFFAOYSA-N
MW127.19 g/mol
LogP1.15
Rot. Bonds

About 1-methyl-2,3,6,7-tetrahydroazepin-4-ol

1-methyl-2,3,6,7-tetrahydroazepin-4-ol (PubChem CID 163247622) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is 1-methyl-2,3,6,7-tetrahydroazepin-4-ol.

Molecular Properties

Compound Name1-methyl-2,3,6,7-tetrahydroazepin-4-ol
PubChem CID163247622
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name1-methyl-2,3,6,7-tetrahydroazepin-4-ol
SMILESCN1CCC=C(O)CC1
InChIInChI=1S/C7H13NO/c1-8-5-2-3-7(9)4-6-8/h3,9H,2,4-6H2,1H3
InChIKeyXSHQFYFUWLDYMW-UHFFFAOYSA-N
XLogP1.15
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,2,3,6-Tetrahydro-1-methyl-4-pyridinol
CID 10034611
1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium-4-ol
CID 59019098
1-propan-2-yl-3,6-dihydro-2H-pyridin-4-ol
CID 68384112
(Z)-5-[methyl(3-methylbut-2-enyl)amino]pent-2-en-3-ol
CID 163447104
1,3-dimethyl-3,6-dihydro-2H-pyridin-4-ol
CID 167033333
5-(Diethylamino)pent-2-en-3-ol
CID 173506179
1-Propan-2-yl-2,3,6,7-tetrahydroazepin-4-ol
CID 176637100
(E)-1-(dimethylamino)hex-3-en-3-ol
CID 144189625

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2,3,6,7-tetrahydroazepin-4-ol?
The IUPAC name of 1-methyl-2,3,6,7-tetrahydroazepin-4-ol (CID 163247622) is 1-methyl-2,3,6,7-tetrahydroazepin-4-ol.
What is the SMILES notation for 1-methyl-2,3,6,7-tetrahydroazepin-4-ol?
The canonical SMILES for 1-methyl-2,3,6,7-tetrahydroazepin-4-ol is CN1CCC=C(O)CC1.
What is the InChIKey of 1-methyl-2,3,6,7-tetrahydroazepin-4-ol?
The InChIKey is XSHQFYFUWLDYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO/c1-8-5-2-3-7(9)4-6-8/h3,9H,2,4-6H2,1H3.
What are the key properties of 1-methyl-2,3,6,7-tetrahydroazepin-4-ol?
1-methyl-2,3,6,7-tetrahydroazepin-4-ol has a molecular weight of 127.19 g/mol, XLogP of 1.15, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2,3,6,7-tetrahydroazepin-4-ol is sourced from PubChem (CID 163247622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).