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

C14H22N2O — CID 114496625

IUPAC2-methyl-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)butan-2-ol
SMILESCCC(C)(O)CN1CCCNc2ccccc21
InChIInChI=1S/C14H22N2O/c1-3-14(2,17)11-16-10-6-9-15-12-7-4-5-8-13(12)16/h4-5,7-8,15,17H,3,6,9-11H2,1-2H3
InChIKeyKALIYOUMOVSAPE-UHFFFAOYSA-N
MW234.34 g/mol
LogP2.47
Rot. Bonds3

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

2-methyl-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)butan-2-ol (PubChem CID 114496625) has the molecular formula C14H22N2O and a molecular weight of 234.34 g/mol. Its IUPAC name is 2-methyl-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)butan-2-ol.

Molecular Properties

Compound Name2-methyl-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)butan-2-ol
PubChem CID114496625
Molecular FormulaC14H22N2O
Molecular Weight234.34 g/mol
Exact Mass234.17
IUPAC Name2-methyl-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)butan-2-ol
SMILESCCC(C)(O)CN1CCCNc2ccccc21
InChIInChI=1S/C14H22N2O/c1-3-14(2,17)11-16-10-6-9-15-12-7-4-5-8-13(12)16/h4-5,7-8,15,17H,3,6,9-11H2,1-2H3
InChIKeyKALIYOUMOVSAPE-UHFFFAOYSA-N
XLogP2.47
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)butan-2-ol?
The IUPAC name of 2-methyl-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)butan-2-ol (CID 114496625) is 2-methyl-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)butan-2-ol.
What is the SMILES notation for 2-methyl-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)butan-2-ol?
The canonical SMILES for 2-methyl-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)butan-2-ol is CCC(C)(O)CN1CCCNc2ccccc21.
What is the InChIKey of 2-methyl-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)butan-2-ol?
The InChIKey is KALIYOUMOVSAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O/c1-3-14(2,17)11-16-10-6-9-15-12-7-4-5-8-13(12)16/h4-5,7-8,15,17H,3,6,9-11H2,1-2H3.
What are the key properties of 2-methyl-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)butan-2-ol?
2-methyl-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)butan-2-ol has a molecular weight of 234.34 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)butan-2-ol is sourced from PubChem (CID 114496625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).