(3-methyl-2H-azepin-5-yl)methanol

C8H11NO — CID 143903913

IUPAC(3-methyl-2H-azepin-5-yl)methanol
SMILESCC1=CC(CO)=CC=NC1
InChIInChI=1S/C8H11NO/c1-7-4-8(6-10)2-3-9-5-7/h2-4,10H,5-6H2,1H3
InChIKeyNFIUILPVYJVDFR-UHFFFAOYSA-N
MW137.18 g/mol
LogP0.94
Rot. Bonds1

About (3-methyl-2H-azepin-5-yl)methanol

(3-methyl-2H-azepin-5-yl)methanol (PubChem CID 143903913) has the molecular formula C8H11NO and a molecular weight of 137.18 g/mol. Its IUPAC name is (3-methyl-2H-azepin-5-yl)methanol.

Molecular Properties

Compound Name(3-methyl-2H-azepin-5-yl)methanol
PubChem CID143903913
Molecular FormulaC8H11NO
Molecular Weight137.18 g/mol
Exact Mass137.08
IUPAC Name(3-methyl-2H-azepin-5-yl)methanol
SMILESCC1=CC(CO)=CC=NC1
InChIInChI=1S/C8H11NO/c1-7-4-8(6-10)2-3-9-5-7/h2-4,10H,5-6H2,1H3
InChIKeyNFIUILPVYJVDFR-UHFFFAOYSA-N
XLogP0.94
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.18
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-2H-azepin-5-yl)methanol?
The IUPAC name of (3-methyl-2H-azepin-5-yl)methanol (CID 143903913) is (3-methyl-2H-azepin-5-yl)methanol.
What is the SMILES notation for (3-methyl-2H-azepin-5-yl)methanol?
The canonical SMILES for (3-methyl-2H-azepin-5-yl)methanol is CC1=CC(CO)=CC=NC1.
What is the InChIKey of (3-methyl-2H-azepin-5-yl)methanol?
The InChIKey is NFIUILPVYJVDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO/c1-7-4-8(6-10)2-3-9-5-7/h2-4,10H,5-6H2,1H3.
What are the key properties of (3-methyl-2H-azepin-5-yl)methanol?
(3-methyl-2H-azepin-5-yl)methanol has a molecular weight of 137.18 g/mol, XLogP of 0.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2H-azepin-5-yl)methanol is sourced from PubChem (CID 143903913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).