2,3,4,5,7,8,9,10-octahydro-1H-benzo[h][3]benzazepine

C14H19N — CID 29078509

IUPAC2,3,4,5,7,8,9,10-octahydro-1H-benzo[h][3]benzazepine
SMILESc1c2c(cc3c1CCNCC3)CCCC2
InChIInChI=1S/C14H19N/c1-2-4-12-10-14-6-8-15-7-5-13(14)9-11(12)3-1/h9-10,15H,1-8H2
InChIKeyURCMYWULWNVVBS-UHFFFAOYSA-N
MW201.31 g/mol
LogP2.25
Rot. Bonds

About 2,3,4,5,7,8,9,10-octahydro-1H-benzo[h][3]benzazepine

2,3,4,5,7,8,9,10-octahydro-1H-benzo[h][3]benzazepine (PubChem CID 29078509) has the molecular formula C14H19N and a molecular weight of 201.31 g/mol. Its IUPAC name is 2,3,4,5,7,8,9,10-octahydro-1H-benzo[h][3]benzazepine.

Molecular Properties

Compound Name2,3,4,5,7,8,9,10-octahydro-1H-benzo[h][3]benzazepine
PubChem CID29078509
Molecular FormulaC14H19N
Molecular Weight201.31 g/mol
Exact Mass201.15
IUPAC Name2,3,4,5,7,8,9,10-octahydro-1H-benzo[h][3]benzazepine
SMILESc1c2c(cc3c1CCNCC3)CCCC2
InChIInChI=1S/C14H19N/c1-2-4-12-10-14-6-8-15-7-5-13(14)9-11(12)3-1/h9-10,15H,1-8H2
InChIKeyURCMYWULWNVVBS-UHFFFAOYSA-N
XLogP2.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.31
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

6-(2-methylpropyl)-2,3,4,5,7,8,9,10-octahydro-1H-benzo[h][3]benzazepine
CID 157413342
2,2'-spirobi[1,3,5,6,7,8-hexahydrocyclopenta[b]naphthalene]
CID 640520
4-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)piperidine
CID 23294446
7-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 55264670
1,2,3,4,6,7,8,9-octahydrobenzo[b][1,6]naphthyridine
CID 13193877
1-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]piperazine
CID 82130408
1-(5,6,7,8-tetrahydronaphthalen-2-ylsulfanyl)piperazine
CID 117033861
2-methyl-1-(2,3,4,6,7,8,9,10-octahydropyrido[2,3-h][3]benzazepin-1-yl)propan-1-one
CID 71202948
5-(5,6,7,8-tetrahydronaphthalen-2-yl)-2,3-dihydro-1H-indole
CID 63424177
1,2,3,4,5,6,7,8-octahydro-3,6-benzodiazecine
CID 156519075
azane;2,3,4,5-tetrahydro-1H-3-benzazepine
CID 135204749
4-(3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)piperidine
CID 117402861

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,7,8,9,10-octahydro-1H-benzo[h][3]benzazepine?
The IUPAC name of 2,3,4,5,7,8,9,10-octahydro-1H-benzo[h][3]benzazepine (CID 29078509) is 2,3,4,5,7,8,9,10-octahydro-1H-benzo[h][3]benzazepine.
What is the SMILES notation for 2,3,4,5,7,8,9,10-octahydro-1H-benzo[h][3]benzazepine?
The canonical SMILES for 2,3,4,5,7,8,9,10-octahydro-1H-benzo[h][3]benzazepine is c1c2c(cc3c1CCNCC3)CCCC2.
What is the InChIKey of 2,3,4,5,7,8,9,10-octahydro-1H-benzo[h][3]benzazepine?
The InChIKey is URCMYWULWNVVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N/c1-2-4-12-10-14-6-8-15-7-5-13(14)9-11(12)3-1/h9-10,15H,1-8H2.
What are the key properties of 2,3,4,5,7,8,9,10-octahydro-1H-benzo[h][3]benzazepine?
2,3,4,5,7,8,9,10-octahydro-1H-benzo[h][3]benzazepine has a molecular weight of 201.31 g/mol, XLogP of 2.25, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,7,8,9,10-octahydro-1H-benzo[h][3]benzazepine is sourced from PubChem (CID 29078509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).