spiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]-7-amine

C12H17N3 — CID 115099979

IUPACspiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]-7-amine
SMILESNc1ccc2c(c1)NCC1(CCC1)CN2
InChIInChI=1S/C12H17N3/c13-9-2-3-10-11(6-9)15-8-12(7-14-10)4-1-5-12/h2-3,6,14-15H,1,4-5,7-8,13H2
InChIKeyDPLWVZASWRPSJT-UHFFFAOYSA-N
MW203.29 g/mol
LogP2.28
Rot. Bonds

About spiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]-7-amine

spiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]-7-amine (PubChem CID 115099979) has the molecular formula C12H17N3 and a molecular weight of 203.29 g/mol. Its IUPAC name is spiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]-7-amine.

Molecular Properties

Compound Namespiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]-7-amine
PubChem CID115099979
Molecular FormulaC12H17N3
Molecular Weight203.29 g/mol
Exact Mass203.14
IUPAC Namespiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]-7-amine
SMILESNc1ccc2c(c1)NCC1(CCC1)CN2
InChIInChI=1S/C12H17N3/c13-9-2-3-10-11(6-9)15-8-12(7-14-10)4-1-5-12/h2-3,6,14-15H,1,4-5,7-8,13H2
InChIKeyDPLWVZASWRPSJT-UHFFFAOYSA-N
XLogP2.28
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

spiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane]-7-amine
CID 115099971
7-iodospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]
CID 115447307
7-chlorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]
CID 115447294
1,1-dioxospiro[4,5-dihydro-2H-1λ6,5-benzothiazepine-3,1'-cyclobutane]-7-amine
CID 115099965
7-chlorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopentane]
CID 115434699
7-iodospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopropane]
CID 115452187
7-chlorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclopropane]
CID 115452175
spiro[1,2,4,5-tetrahydropyrido[3,4-b][1,4]diazepine-3,1'-cyclobutane]
CID 115447300
5,10-dihydrophenazine-2,7-diamine
CID 102238341
7-bromospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,4'-oxane]
CID 113310341
8-bromospiro[4,5-dihydro-2H-1,5-benzothiazepine-3,1'-cyclobutane]
CID 115099424
7-fluorospiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,4'-oxane]
CID 115440802

Frequently Asked Questions

What is the IUPAC name of spiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]-7-amine?
The IUPAC name of spiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]-7-amine (CID 115099979) is spiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]-7-amine.
What is the SMILES notation for spiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]-7-amine?
The canonical SMILES for spiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]-7-amine is Nc1ccc2c(c1)NCC1(CCC1)CN2.
What is the InChIKey of spiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]-7-amine?
The InChIKey is DPLWVZASWRPSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3/c13-9-2-3-10-11(6-9)15-8-12(7-14-10)4-1-5-12/h2-3,6,14-15H,1,4-5,7-8,13H2.
What are the key properties of spiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]-7-amine?
spiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]-7-amine has a molecular weight of 203.29 g/mol, XLogP of 2.28, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for spiro[1,2,4,5-tetrahydro-1,5-benzodiazepine-3,1'-cyclobutane]-7-amine is sourced from PubChem (CID 115099979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).