3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylmethyl)pentan-3-ol

C15H24N2O — CID 114496626

IUPAC3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylmethyl)pentan-3-ol
SMILESCCC(O)(CC)CN1CCCNc2ccccc21
InChIInChI=1S/C15H24N2O/c1-3-15(18,4-2)12-17-11-7-10-16-13-8-5-6-9-14(13)17/h5-6,8-9,16,18H,3-4,7,10-12H2,1-2H3
InChIKeyRKCFEMILUYRDFL-UHFFFAOYSA-N
MW248.37 g/mol
LogP2.86
Rot. Bonds4

About 3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylmethyl)pentan-3-ol

3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylmethyl)pentan-3-ol (PubChem CID 114496626) has the molecular formula C15H24N2O and a molecular weight of 248.37 g/mol. Its IUPAC name is 3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylmethyl)pentan-3-ol.

Molecular Properties

Compound Name3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylmethyl)pentan-3-ol
PubChem CID114496626
Molecular FormulaC15H24N2O
Molecular Weight248.37 g/mol
Exact Mass248.19
IUPAC Name3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylmethyl)pentan-3-ol
SMILESCCC(O)(CC)CN1CCCNc2ccccc21
InChIInChI=1S/C15H24N2O/c1-3-15(18,4-2)12-17-11-7-10-16-13-8-5-6-9-14(13)17/h5-6,8-9,16,18H,3-4,7,10-12H2,1-2H3
InChIKeyRKCFEMILUYRDFL-UHFFFAOYSA-N
XLogP2.86
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.37
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylmethyl)pentan-3-ol?
The IUPAC name of 3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylmethyl)pentan-3-ol (CID 114496626) is 3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylmethyl)pentan-3-ol.
What is the SMILES notation for 3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylmethyl)pentan-3-ol?
The canonical SMILES for 3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylmethyl)pentan-3-ol is CCC(O)(CC)CN1CCCNc2ccccc21.
What is the InChIKey of 3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylmethyl)pentan-3-ol?
The InChIKey is RKCFEMILUYRDFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O/c1-3-15(18,4-2)12-17-11-7-10-16-13-8-5-6-9-14(13)17/h5-6,8-9,16,18H,3-4,7,10-12H2,1-2H3.
What are the key properties of 3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylmethyl)pentan-3-ol?
3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylmethyl)pentan-3-ol has a molecular weight of 248.37 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-ylmethyl)pentan-3-ol is sourced from PubChem (CID 114496626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).