1,2,11-tri(propan-2-yl)-5,6-dihydrobenzo[b][1]benzazepine

C23H31N — CID 118217240

IUPAC1,2,11-tri(propan-2-yl)-5,6-dihydrobenzo[b][1]benzazepine
SMILESCC(C)c1ccc2c(c1C(C)C)N(C(C)C)c1ccccc1CC2
InChIInChI=1S/C23H31N/c1-15(2)20-14-13-19-12-11-18-9-7-8-10-21(18)24(17(5)6)23(19)22(20)16(3)4/h7-10,13-17H,11-12H2,1-6H3
InChIKeyMEWFYMNUHTWFAW-UHFFFAOYSA-N
MW321.51 g/mol
LogP6.58
Rot. Bonds3

About 1,2,11-tri(propan-2-yl)-5,6-dihydrobenzo[b][1]benzazepine

1,2,11-tri(propan-2-yl)-5,6-dihydrobenzo[b][1]benzazepine (PubChem CID 118217240) has the molecular formula C23H31N and a molecular weight of 321.51 g/mol. Its IUPAC name is 1,2,11-tri(propan-2-yl)-5,6-dihydrobenzo[b][1]benzazepine.

Molecular Properties

Compound Name1,2,11-tri(propan-2-yl)-5,6-dihydrobenzo[b][1]benzazepine
PubChem CID118217240
Molecular FormulaC23H31N
Molecular Weight321.51 g/mol
Exact Mass321.25
IUPAC Name1,2,11-tri(propan-2-yl)-5,6-dihydrobenzo[b][1]benzazepine
SMILESCC(C)c1ccc2c(c1C(C)C)N(C(C)C)c1ccccc1CC2
InChIInChI=1S/C23H31N/c1-15(2)20-14-13-19-12-11-18-9-7-8-10-21(18)24(17(5)6)23(19)22(20)16(3)4/h7-10,13-17H,11-12H2,1-6H3
InChIKeyMEWFYMNUHTWFAW-UHFFFAOYSA-N
XLogP6.58
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.51
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Imipramine
CID 3696
Mianserin
CID 4184
Trimipramine
CID 5584
Imipramine Hydrochloride
CID 8228
Mianserin Hydrochloride
CID 68551
Dibenzo(c,f)pyrazino(1,2-a)azepine, 1,2,3,4,10,14b-hexahydro-2-methyl-, (14bS)-
CID 154315
Metapramine
CID 65700
Trimipramine N-oxide
CID 14151360
Dibenzo(c,f)pyrazino(1,2-a)azepine, 1,2,3,4,10,14b-hexahydro-2-methyl-, (14bR)-
CID 154412
Trimipramine hydrochloride
CID 107128
Cianopramine
CID 48126
2-(3,5-Dimethylphenyl)isoindoline
CID 613815

Frequently Asked Questions

What is the IUPAC name of 1,2,11-tri(propan-2-yl)-5,6-dihydrobenzo[b][1]benzazepine?
The IUPAC name of 1,2,11-tri(propan-2-yl)-5,6-dihydrobenzo[b][1]benzazepine (CID 118217240) is 1,2,11-tri(propan-2-yl)-5,6-dihydrobenzo[b][1]benzazepine.
What is the SMILES notation for 1,2,11-tri(propan-2-yl)-5,6-dihydrobenzo[b][1]benzazepine?
The canonical SMILES for 1,2,11-tri(propan-2-yl)-5,6-dihydrobenzo[b][1]benzazepine is CC(C)c1ccc2c(c1C(C)C)N(C(C)C)c1ccccc1CC2.
What is the InChIKey of 1,2,11-tri(propan-2-yl)-5,6-dihydrobenzo[b][1]benzazepine?
The InChIKey is MEWFYMNUHTWFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N/c1-15(2)20-14-13-19-12-11-18-9-7-8-10-21(18)24(17(5)6)23(19)22(20)16(3)4/h7-10,13-17H,11-12H2,1-6H3.
What are the key properties of 1,2,11-tri(propan-2-yl)-5,6-dihydrobenzo[b][1]benzazepine?
1,2,11-tri(propan-2-yl)-5,6-dihydrobenzo[b][1]benzazepine has a molecular weight of 321.51 g/mol, XLogP of 6.58, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,11-tri(propan-2-yl)-5,6-dihydrobenzo[b][1]benzazepine is sourced from PubChem (CID 118217240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).