1-(2-methylidenebutyl)-1,4-diazepan-6-ol

C10H20N2O — CID 130542357

IUPAC1-(2-methylidenebutyl)-1,4-diazepan-6-ol
SMILESC=C(CC)CN1CCNCC(O)C1
InChIInChI=1S/C10H20N2O/c1-3-9(2)7-12-5-4-11-6-10(13)8-12/h10-11,13H,2-8H2,1H3
InChIKeyXMEBKNIXGKFJLA-UHFFFAOYSA-N
MW184.28 g/mol
LogP0.22
Rot. Bonds3

About 1-(2-methylidenebutyl)-1,4-diazepan-6-ol

1-(2-methylidenebutyl)-1,4-diazepan-6-ol (PubChem CID 130542357) has the molecular formula C10H20N2O and a molecular weight of 184.28 g/mol. Its IUPAC name is 1-(2-methylidenebutyl)-1,4-diazepan-6-ol.

Molecular Properties

Compound Name1-(2-methylidenebutyl)-1,4-diazepan-6-ol
PubChem CID130542357
Molecular FormulaC10H20N2O
Molecular Weight184.28 g/mol
Exact Mass184.16
IUPAC Name1-(2-methylidenebutyl)-1,4-diazepan-6-ol
SMILESC=C(CC)CN1CCNCC(O)C1
InChIInChI=1S/C10H20N2O/c1-3-9(2)7-12-5-4-11-6-10(13)8-12/h10-11,13H,2-8H2,1H3
InChIKeyXMEBKNIXGKFJLA-UHFFFAOYSA-N
XLogP0.22
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylidenebutyl)-1,4-diazepan-6-ol?
The IUPAC name of 1-(2-methylidenebutyl)-1,4-diazepan-6-ol (CID 130542357) is 1-(2-methylidenebutyl)-1,4-diazepan-6-ol.
What is the SMILES notation for 1-(2-methylidenebutyl)-1,4-diazepan-6-ol?
The canonical SMILES for 1-(2-methylidenebutyl)-1,4-diazepan-6-ol is C=C(CC)CN1CCNCC(O)C1.
What is the InChIKey of 1-(2-methylidenebutyl)-1,4-diazepan-6-ol?
The InChIKey is XMEBKNIXGKFJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O/c1-3-9(2)7-12-5-4-11-6-10(13)8-12/h10-11,13H,2-8H2,1H3.
What are the key properties of 1-(2-methylidenebutyl)-1,4-diazepan-6-ol?
1-(2-methylidenebutyl)-1,4-diazepan-6-ol has a molecular weight of 184.28 g/mol, XLogP of 0.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylidenebutyl)-1,4-diazepan-6-ol is sourced from PubChem (CID 130542357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).