1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)butan-2-ol

C13H20N2O — CID 63100698

IUPAC1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)butan-2-ol
SMILESCCC(O)CN1CCNCc2ccccc21
InChIInChI=1S/C13H20N2O/c1-2-12(16)10-15-8-7-14-9-11-5-3-4-6-13(11)15/h3-6,12,14,16H,2,7-10H2,1H3
InChIKeyGSMHFAYEESZLRY-UHFFFAOYSA-N
MW220.32 g/mol
LogP1.37
Rot. Bonds3

About 1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)butan-2-ol

1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)butan-2-ol (PubChem CID 63100698) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is 1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)butan-2-ol.

Molecular Properties

Compound Name1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)butan-2-ol
PubChem CID63100698
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)butan-2-ol
SMILESCCC(O)CN1CCNCc2ccccc21
InChIInChI=1S/C13H20N2O/c1-2-12(16)10-15-8-7-14-9-11-5-3-4-6-13(11)15/h3-6,12,14,16H,2,7-10H2,1H3
InChIKeyGSMHFAYEESZLRY-UHFFFAOYSA-N
XLogP1.37
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 ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)butan-2-ol?
The IUPAC name of 1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)butan-2-ol (CID 63100698) is 1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)butan-2-ol.
What is the SMILES notation for 1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)butan-2-ol?
The canonical SMILES for 1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)butan-2-ol is CCC(O)CN1CCNCc2ccccc21.
What is the InChIKey of 1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)butan-2-ol?
The InChIKey is GSMHFAYEESZLRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c1-2-12(16)10-15-8-7-14-9-11-5-3-4-6-13(11)15/h3-6,12,14,16H,2,7-10H2,1H3.
What are the key properties of 1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)butan-2-ol?
1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)butan-2-ol has a molecular weight of 220.32 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,4,5-tetrahydro-1,4-benzodiazepin-1-yl)butan-2-ol is sourced from PubChem (CID 63100698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).