[(6S)-1-benzyl-1,4-diazepan-6-yl]methanol

C13H20N2O — CID 86314075

IUPAC[(6S)-1-benzyl-1,4-diazepan-6-yl]methanol
SMILESOC[C@H]1CNCCN(Cc2ccccc2)C1
InChIInChI=1S/C13H20N2O/c16-11-13-8-14-6-7-15(10-13)9-12-4-2-1-3-5-12/h1-5,13-14,16H,6-11H2/t13-/m0/s1
InChIKeyBQYVRHDXBKLRFX-ZDUSSCGKSA-N
MW220.32 g/mol
LogP0.70
Rot. Bonds3

About [(6S)-1-benzyl-1,4-diazepan-6-yl]methanol

[(6S)-1-benzyl-1,4-diazepan-6-yl]methanol (PubChem CID 86314075) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is [(6S)-1-benzyl-1,4-diazepan-6-yl]methanol.

Molecular Properties

Compound Name[(6S)-1-benzyl-1,4-diazepan-6-yl]methanol
PubChem CID86314075
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name[(6S)-1-benzyl-1,4-diazepan-6-yl]methanol
SMILESOC[C@H]1CNCCN(Cc2ccccc2)C1
InChIInChI=1S/C13H20N2O/c16-11-13-8-14-6-7-15(10-13)9-12-4-2-1-3-5-12/h1-5,13-14,16H,6-11H2/t13-/m0/s1
InChIKeyBQYVRHDXBKLRFX-ZDUSSCGKSA-N
XLogP0.70
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(6S)-1-benzyl-1,4-diazepan-6-yl]methanol?
The IUPAC name of [(6S)-1-benzyl-1,4-diazepan-6-yl]methanol (CID 86314075) is [(6S)-1-benzyl-1,4-diazepan-6-yl]methanol.
What is the SMILES notation for [(6S)-1-benzyl-1,4-diazepan-6-yl]methanol?
The canonical SMILES for [(6S)-1-benzyl-1,4-diazepan-6-yl]methanol is OC[C@H]1CNCCN(Cc2ccccc2)C1.
What is the InChIKey of [(6S)-1-benzyl-1,4-diazepan-6-yl]methanol?
The InChIKey is BQYVRHDXBKLRFX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H20N2O/c16-11-13-8-14-6-7-15(10-13)9-12-4-2-1-3-5-12/h1-5,13-14,16H,6-11H2/t13-/m0/s1.
What are the key properties of [(6S)-1-benzyl-1,4-diazepan-6-yl]methanol?
[(6S)-1-benzyl-1,4-diazepan-6-yl]methanol has a molecular weight of 220.32 g/mol, XLogP of 0.70, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-1-benzyl-1,4-diazepan-6-yl]methanol is sourced from PubChem (CID 86314075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).