5-[3-(oxolan-2-yl)propyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine

C16H24N2O — CID 65170568

IUPAC5-[3-(oxolan-2-yl)propyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine
SMILESc1ccc2c(c1)NCCCN2CCCC1CCCO1
InChIInChI=1S/C16H24N2O/c1-2-9-16-15(8-1)17-10-5-12-18(16)11-3-6-14-7-4-13-19-14/h1-2,8-9,14,17H,3-7,10-13H2
InChIKeyPOXZURZQGGKNHH-UHFFFAOYSA-N
MW260.38 g/mol
LogP3.27
Rot. Bonds4

About 5-[3-(oxolan-2-yl)propyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine

5-[3-(oxolan-2-yl)propyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine (PubChem CID 65170568) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 5-[3-(oxolan-2-yl)propyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine.

Molecular Properties

Compound Name5-[3-(oxolan-2-yl)propyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine
PubChem CID65170568
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name5-[3-(oxolan-2-yl)propyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine
SMILESc1ccc2c(c1)NCCCN2CCCC1CCCO1
InChIInChI=1S/C16H24N2O/c1-2-9-16-15(8-1)17-10-5-12-18(16)11-3-6-14-7-4-13-19-14/h1-2,8-9,14,17H,3-7,10-13H2
InChIKeyPOXZURZQGGKNHH-UHFFFAOYSA-N
XLogP3.27
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(oxolan-2-yl)propyl]-3,4-dihydro-2H-quinoline-5-carboxylic acid
CID 65162308
5-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)pentanenitrile
CID 115311358
1-[2-(oxolan-2-yl)ethyl]-3,4-dihydroquinoxalin-2-one
CID 65166169
3-methyl-1-[3-(oxolan-2-yl)propyl]-2,3,4,5-tetrahydro-1,4-benzodiazepine
CID 79908559
N,N-dimethyl-3-(2,3,4,5-tetrahydro-1H-1,6-benzodiazocin-6-yl)propan-1-amine
CID 117015745
1-[3-(oxolan-2-yl)propyl]indole-2,3-dione
CID 65162625
1-[3-(oxolan-2-yl)propyl]-4,5-dihydro-3H-1,4-benzodiazepin-2-one
CID 65362289
3-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propanamide
CID 64852380
N-ethyl-1-[2-(oxolan-2-yl)ethyl]-3,4-dihydro-2H-quinolin-4-amine
CID 65159657
4-[3-(oxolan-2-yl)propyl]-2,3-dihydro-1,4-benzothiazin-6-amine
CID 65162674
1-amino-3-[3-(oxolan-2-yl)propyl]-1,3-diazinan-2-one
CID 104601266
1-[3-(oxolan-2-yl)propyl]-2,3-dihydroindol-7-amine
CID 114456562

Frequently Asked Questions

What is the IUPAC name of 5-[3-(oxolan-2-yl)propyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine?
The IUPAC name of 5-[3-(oxolan-2-yl)propyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine (CID 65170568) is 5-[3-(oxolan-2-yl)propyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine.
What is the SMILES notation for 5-[3-(oxolan-2-yl)propyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine?
The canonical SMILES for 5-[3-(oxolan-2-yl)propyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine is c1ccc2c(c1)NCCCN2CCCC1CCCO1.
What is the InChIKey of 5-[3-(oxolan-2-yl)propyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine?
The InChIKey is POXZURZQGGKNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-2-9-16-15(8-1)17-10-5-12-18(16)11-3-6-14-7-4-13-19-14/h1-2,8-9,14,17H,3-7,10-13H2.
What are the key properties of 5-[3-(oxolan-2-yl)propyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine?
5-[3-(oxolan-2-yl)propyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine has a molecular weight of 260.38 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(oxolan-2-yl)propyl]-1,2,3,4-tetrahydro-1,5-benzodiazepine is sourced from PubChem (CID 65170568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).