4-[(dimethylamino)methyl]azepan-4-ol

C9H20N2O — CID 56698907

IUPAC4-[(dimethylamino)methyl]azepan-4-ol
SMILESCN(C)CC1(O)CCCNCC1
InChIInChI=1S/C9H20N2O/c1-11(2)8-9(12)4-3-6-10-7-5-9/h10,12H,3-8H2,1-2H3
InChIKeyMCETXHXLISGBMJ-UHFFFAOYSA-N
MW172.27 g/mol
LogP0.05
Rot. Bonds2

About 4-[(dimethylamino)methyl]azepan-4-ol

4-[(dimethylamino)methyl]azepan-4-ol (PubChem CID 56698907) has the molecular formula C9H20N2O and a molecular weight of 172.27 g/mol. Its IUPAC name is 4-[(dimethylamino)methyl]azepan-4-ol.

Molecular Properties

Compound Name4-[(dimethylamino)methyl]azepan-4-ol
PubChem CID56698907
Molecular FormulaC9H20N2O
Molecular Weight172.27 g/mol
Exact Mass172.16
IUPAC Name4-[(dimethylamino)methyl]azepan-4-ol
SMILESCN(C)CC1(O)CCCNCC1
InChIInChI=1S/C9H20N2O/c1-11(2)8-9(12)4-3-6-10-7-5-9/h10,12H,3-8H2,1-2H3
InChIKeyMCETXHXLISGBMJ-UHFFFAOYSA-N
XLogP0.05
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(dimethylamino)methyl]azepan-4-ol?
The IUPAC name of 4-[(dimethylamino)methyl]azepan-4-ol (CID 56698907) is 4-[(dimethylamino)methyl]azepan-4-ol.
What is the SMILES notation for 4-[(dimethylamino)methyl]azepan-4-ol?
The canonical SMILES for 4-[(dimethylamino)methyl]azepan-4-ol is CN(C)CC1(O)CCCNCC1.
What is the InChIKey of 4-[(dimethylamino)methyl]azepan-4-ol?
The InChIKey is MCETXHXLISGBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O/c1-11(2)8-9(12)4-3-6-10-7-5-9/h10,12H,3-8H2,1-2H3.
What are the key properties of 4-[(dimethylamino)methyl]azepan-4-ol?
4-[(dimethylamino)methyl]azepan-4-ol has a molecular weight of 172.27 g/mol, XLogP of 0.05, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(dimethylamino)methyl]azepan-4-ol is sourced from PubChem (CID 56698907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).