1-propan-2-yl-2,3,6,7-tetrahydroazepin-4-ol

C9H17NO — CID 176637100

IUPAC1-propan-2-yl-2,3,6,7-tetrahydroazepin-4-ol
SMILESCC(C)N1CCC=C(O)CC1
InChIInChI=1S/C9H17NO/c1-8(2)10-6-3-4-9(11)5-7-10/h4,8,11H,3,5-7H2,1-2H3
InChIKeySETBWZQVYXZKEC-UHFFFAOYSA-N
MW155.24 g/mol
LogP1.93
Rot. Bonds1

About 1-propan-2-yl-2,3,6,7-tetrahydroazepin-4-ol

1-propan-2-yl-2,3,6,7-tetrahydroazepin-4-ol (PubChem CID 176637100) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is 1-propan-2-yl-2,3,6,7-tetrahydroazepin-4-ol.

Molecular Properties

Compound Name1-propan-2-yl-2,3,6,7-tetrahydroazepin-4-ol
PubChem CID176637100
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name1-propan-2-yl-2,3,6,7-tetrahydroazepin-4-ol
SMILESCC(C)N1CCC=C(O)CC1
InChIInChI=1S/C9H17NO/c1-8(2)10-6-3-4-9(11)5-7-10/h4,8,11H,3,5-7H2,1-2H3
InChIKeySETBWZQVYXZKEC-UHFFFAOYSA-N
XLogP1.93
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-propan-2-yl-3,6-dihydro-2H-pyridin-4-ol
CID 68384112
1-Methyl-2,3,6,7-tetrahydroazepin-4-ol
CID 163247622
(Z)-5-[methyl(3-methylbut-2-enyl)amino]pent-2-en-3-ol
CID 163447104
5-(Diethylamino)pent-2-en-3-ol
CID 173506179
2-methyl-1-propan-2-yl-3,6-dihydro-2H-pyridin-4-ol
CID 176920906
(E)-1-(dimethylamino)hex-3-en-3-ol
CID 144189625

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-2,3,6,7-tetrahydroazepin-4-ol?
The IUPAC name of 1-propan-2-yl-2,3,6,7-tetrahydroazepin-4-ol (CID 176637100) is 1-propan-2-yl-2,3,6,7-tetrahydroazepin-4-ol.
What is the SMILES notation for 1-propan-2-yl-2,3,6,7-tetrahydroazepin-4-ol?
The canonical SMILES for 1-propan-2-yl-2,3,6,7-tetrahydroazepin-4-ol is CC(C)N1CCC=C(O)CC1.
What is the InChIKey of 1-propan-2-yl-2,3,6,7-tetrahydroazepin-4-ol?
The InChIKey is SETBWZQVYXZKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO/c1-8(2)10-6-3-4-9(11)5-7-10/h4,8,11H,3,5-7H2,1-2H3.
What are the key properties of 1-propan-2-yl-2,3,6,7-tetrahydroazepin-4-ol?
1-propan-2-yl-2,3,6,7-tetrahydroazepin-4-ol has a molecular weight of 155.24 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-2,3,6,7-tetrahydroazepin-4-ol is sourced from PubChem (CID 176637100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).