(6-methyl-1H-azepin-4-yl)methanol

C8H11NO — CID 70472138

IUPAC(6-methyl-1H-azepin-4-yl)methanol
SMILESCC1=CNC=CC(CO)=C1
InChIInChI=1S/C8H11NO/c1-7-4-8(6-10)2-3-9-5-7/h2-5,9-10H,6H2,1H3
InChIKeyPQJSJMRCKZMSAD-UHFFFAOYSA-N
MW137.18 g/mol
LogP0.93
Rot. Bonds1

About (6-methyl-1H-azepin-4-yl)methanol

(6-methyl-1H-azepin-4-yl)methanol (PubChem CID 70472138) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is (6-methyl-1H-azepin-4-yl)methanol.

Molecular Properties

Compound Name(6-methyl-1H-azepin-4-yl)methanol
PubChem CID70472138
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name(6-methyl-1H-azepin-4-yl)methanol
SMILESCC1=CNC=CC(CO)=C1
InChIInChI=1S/C8H11NO/c1-7-4-8(6-10)2-3-9-5-7/h2-5,9-10H,6H2,1H3
InChIKeyPQJSJMRCKZMSAD-UHFFFAOYSA-N
XLogP0.93
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6-methyl-1H-azepin-4-yl)methanol?
The IUPAC name of (6-methyl-1H-azepin-4-yl)methanol (CID 70472138) is (6-methyl-1H-azepin-4-yl)methanol.
What is the SMILES notation for (6-methyl-1H-azepin-4-yl)methanol?
The canonical SMILES for (6-methyl-1H-azepin-4-yl)methanol is CC1=CNC=CC(CO)=C1.
What is the InChIKey of (6-methyl-1H-azepin-4-yl)methanol?
The InChIKey is PQJSJMRCKZMSAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO/c1-7-4-8(6-10)2-3-9-5-7/h2-5,9-10H,6H2,1H3.
What are the key properties of (6-methyl-1H-azepin-4-yl)methanol?
(6-methyl-1H-azepin-4-yl)methanol has a molecular weight of 137.18 g/mol, XLogP of 0.93, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-1H-azepin-4-yl)methanol is sourced from PubChem (CID 70472138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).