7,8,9,10-tetrahydro-6aH-benzo[b][1,4]benzodiazepin-6-amine

C13H15N3 — CID 12823462

IUPAC7,8,9,10-tetrahydro-6aH-benzo[b][1,4]benzodiazepin-6-amine
SMILESNC1=Nc2ccccc2N=C2CCCCC12
InChIInChI=1S/C13H15N3/c14-13-9-5-1-2-6-10(9)15-11-7-3-4-8-12(11)16-13/h3-4,7-9H,1-2,5-6H2,(H2,14,16)
InChIKeyBUUXUKIMGNFIRY-UHFFFAOYSA-N
MW213.28 g/mol
LogP2.95
Rot. Bonds

About 7,8,9,10-tetrahydro-6aH-benzo[b][1,4]benzodiazepin-6-amine

7,8,9,10-tetrahydro-6aH-benzo[b][1,4]benzodiazepin-6-amine (PubChem CID 12823462) has the molecular formula C13H15N3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 7,8,9,10-tetrahydro-6aH-benzo[b][1,4]benzodiazepin-6-amine.

Molecular Properties

Compound Name7,8,9,10-tetrahydro-6aH-benzo[b][1,4]benzodiazepin-6-amine
PubChem CID12823462
Molecular FormulaC13H15N3
Molecular Weight213.28 g/mol
Exact Mass213.13
IUPAC Name7,8,9,10-tetrahydro-6aH-benzo[b][1,4]benzodiazepin-6-amine
SMILESNC1=Nc2ccccc2N=C2CCCCC12
InChIInChI=1S/C13H15N3/c14-13-9-5-1-2-6-10(9)15-11-7-3-4-8-12(11)16-13/h3-4,7-9H,1-2,5-6H2,(H2,14,16)
InChIKeyBUUXUKIMGNFIRY-UHFFFAOYSA-N
XLogP2.95
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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2,3,4,4a-tetrahydro-1H-carbazol-3-amine;hydrochloride
CID 69455512
(3aS)-5-[(4-fluorophenyl)methyl]-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-4-one
CID 98265737
8,9,10,10a-tetrahydro-7H-benzo[c][1,2]benzoxazine
CID 14668688
spiro[5,6a,7,8,9,10-hexahydrobenzo[b][1,4]benzodiazepine-6,1'-cyclohexane] chloride
CID 21240415
4-[(4-oxo-1,2,3,3a-tetrahydrocyclopenta[c][1,5]benzodiazepin-5-yl)methyl]benzonitrile
CID 18940569
2-(2-phenylethylsulfanyl)-5,6,7,8-tetrahydro-4aH-quinazolin-4-one
CID 73341047
3,4,5,5a-tetrahydro-2H-thiepino[2,3-b]indole
CID 175666416
3-methyl-3H-indol-2-amine
CID 59934955
(3aR)-spiro[2,3,3a,5-tetrahydro-1H-cyclopenta[c][1,5]benzodiazepine-4,1'-cyclopentane]
CID 789310
2-methyl-2H-1,4-benzoxazin-3-amine;trihydrochloride
CID 141019823

Frequently Asked Questions

What is the IUPAC name of 7,8,9,10-tetrahydro-6aH-benzo[b][1,4]benzodiazepin-6-amine?
The IUPAC name of 7,8,9,10-tetrahydro-6aH-benzo[b][1,4]benzodiazepin-6-amine (CID 12823462) is 7,8,9,10-tetrahydro-6aH-benzo[b][1,4]benzodiazepin-6-amine.
What is the SMILES notation for 7,8,9,10-tetrahydro-6aH-benzo[b][1,4]benzodiazepin-6-amine?
The canonical SMILES for 7,8,9,10-tetrahydro-6aH-benzo[b][1,4]benzodiazepin-6-amine is NC1=Nc2ccccc2N=C2CCCCC12.
What is the InChIKey of 7,8,9,10-tetrahydro-6aH-benzo[b][1,4]benzodiazepin-6-amine?
The InChIKey is BUUXUKIMGNFIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3/c14-13-9-5-1-2-6-10(9)15-11-7-3-4-8-12(11)16-13/h3-4,7-9H,1-2,5-6H2,(H2,14,16).
What are the key properties of 7,8,9,10-tetrahydro-6aH-benzo[b][1,4]benzodiazepin-6-amine?
7,8,9,10-tetrahydro-6aH-benzo[b][1,4]benzodiazepin-6-amine has a molecular weight of 213.28 g/mol, XLogP of 2.95, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8,9,10-tetrahydro-6aH-benzo[b][1,4]benzodiazepin-6-amine is sourced from PubChem (CID 12823462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).