(13Z)-3,6-dimethyl-4a,5,7,12-tetrahydrobenzo[d][2]benzazonine

C18H21N — CID 10354804

IUPAC(13Z)-3,6-dimethyl-4a,5,7,12-tetrahydrobenzo[d][2]benzazonine
SMILESCC1=CC2CN(C)Cc3ccccc3C/C=C\2C=C1
InChIInChI=1S/C18H21N/c1-14-7-8-16-10-9-15-5-3-4-6-17(15)12-19(2)13-18(16)11-14/h3-8,10-11,18H,9,12-13H2,1-2H3/b16-10-
InChIKeyGIUIQAWRPCMOKH-YBEGLDIGSA-N
MW251.37 g/mol
LogP3.73
Rot. Bonds

About (13Z)-3,6-dimethyl-4a,5,7,12-tetrahydrobenzo[d][2]benzazonine

(13Z)-3,6-dimethyl-4a,5,7,12-tetrahydrobenzo[d][2]benzazonine (PubChem CID 10354804) has the molecular formula C18H21N and a molecular weight of 251.37 g/mol. Its IUPAC name is (13Z)-3,6-dimethyl-4a,5,7,12-tetrahydrobenzo[d][2]benzazonine.

Molecular Properties

Compound Name(13Z)-3,6-dimethyl-4a,5,7,12-tetrahydrobenzo[d][2]benzazonine
PubChem CID10354804
Molecular FormulaC18H21N
Molecular Weight251.37 g/mol
Exact Mass251.17
IUPAC Name(13Z)-3,6-dimethyl-4a,5,7,12-tetrahydrobenzo[d][2]benzazonine
SMILESCC1=CC2CN(C)Cc3ccccc3C/C=C\2C=C1
InChIInChI=1S/C18H21N/c1-14-7-8-16-10-9-15-5-3-4-6-17(15)12-19(2)13-18(16)11-14/h3-8,10-11,18H,9,12-13H2,1-2H3/b16-10-
InChIKeyGIUIQAWRPCMOKH-YBEGLDIGSA-N
XLogP3.73
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 58426249
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trimethyl-(2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)silane
CID 13058280
methanol;2-methyl-3,4-dihydro-1H-isoquinoline
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methyl 2,5-dimethyl-3,4-dihydro-1H-isoquinoline-4-carboxylate
CID 82585279
(3S)-2,3-dimethyl-3,4-dihydro-1H-isoquinoline
CID 14548165
2,5-dimethyl-4-naphthalen-2-yl-3,4-dihydro-1H-isoquinoline
CID 68993738
2-methyl-1,3-dihydro-2-benzazepine
CID 10898976
2-methyl-3,4,5,6,7,8-hexahydro-1H-2-benzazecine
CID 14903383
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vanadium;1,2-xylene
CID 143581691

Frequently Asked Questions

What is the IUPAC name of (13Z)-3,6-dimethyl-4a,5,7,12-tetrahydrobenzo[d][2]benzazonine?
The IUPAC name of (13Z)-3,6-dimethyl-4a,5,7,12-tetrahydrobenzo[d][2]benzazonine (CID 10354804) is (13Z)-3,6-dimethyl-4a,5,7,12-tetrahydrobenzo[d][2]benzazonine.
What is the SMILES notation for (13Z)-3,6-dimethyl-4a,5,7,12-tetrahydrobenzo[d][2]benzazonine?
The canonical SMILES for (13Z)-3,6-dimethyl-4a,5,7,12-tetrahydrobenzo[d][2]benzazonine is CC1=CC2CN(C)Cc3ccccc3C/C=C\2C=C1.
What is the InChIKey of (13Z)-3,6-dimethyl-4a,5,7,12-tetrahydrobenzo[d][2]benzazonine?
The InChIKey is GIUIQAWRPCMOKH-YBEGLDIGSA-N. The full InChI is InChI=1S/C18H21N/c1-14-7-8-16-10-9-15-5-3-4-6-17(15)12-19(2)13-18(16)11-14/h3-8,10-11,18H,9,12-13H2,1-2H3/b16-10-.
What are the key properties of (13Z)-3,6-dimethyl-4a,5,7,12-tetrahydrobenzo[d][2]benzazonine?
(13Z)-3,6-dimethyl-4a,5,7,12-tetrahydrobenzo[d][2]benzazonine has a molecular weight of 251.37 g/mol, XLogP of 3.73, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (13Z)-3,6-dimethyl-4a,5,7,12-tetrahydrobenzo[d][2]benzazonine is sourced from PubChem (CID 10354804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).