4-(methylaminomethyl)azepan-4-ol

C8H18N2O — CID 105431060

IUPAC4-(methylaminomethyl)azepan-4-ol
SMILESCNCC1(O)CCCNCC1
InChIInChI=1S/C8H18N2O/c1-9-7-8(11)3-2-5-10-6-4-8/h9-11H,2-7H2,1H3
InChIKeyVEIILBSKUMFMQC-UHFFFAOYSA-N
MW158.24 g/mol
LogP-0.29
Rot. Bonds2

About 4-(methylaminomethyl)azepan-4-ol

4-(methylaminomethyl)azepan-4-ol (PubChem CID 105431060) has the molecular formula C8H18N2O and a molecular weight of 158.24 g/mol. Its IUPAC name is 4-(methylaminomethyl)azepan-4-ol.

Molecular Properties

Compound Name4-(methylaminomethyl)azepan-4-ol
PubChem CID105431060
Molecular FormulaC8H18N2O
Molecular Weight158.24 g/mol
Exact Mass158.14
IUPAC Name4-(methylaminomethyl)azepan-4-ol
SMILESCNCC1(O)CCCNCC1
InChIInChI=1S/C8H18N2O/c1-9-7-8(11)3-2-5-10-6-4-8/h9-11H,2-7H2,1H3
InChIKeyVEIILBSKUMFMQC-UHFFFAOYSA-N
XLogP-0.29
TPSA44.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(methylaminomethyl)azepan-4-ol?
The IUPAC name of 4-(methylaminomethyl)azepan-4-ol (CID 105431060) is 4-(methylaminomethyl)azepan-4-ol.
What is the SMILES notation for 4-(methylaminomethyl)azepan-4-ol?
The canonical SMILES for 4-(methylaminomethyl)azepan-4-ol is CNCC1(O)CCCNCC1.
What is the InChIKey of 4-(methylaminomethyl)azepan-4-ol?
The InChIKey is VEIILBSKUMFMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O/c1-9-7-8(11)3-2-5-10-6-4-8/h9-11H,2-7H2,1H3.
What are the key properties of 4-(methylaminomethyl)azepan-4-ol?
4-(methylaminomethyl)azepan-4-ol has a molecular weight of 158.24 g/mol, XLogP of -0.29, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylaminomethyl)azepan-4-ol is sourced from PubChem (CID 105431060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).