3,3,8-trimethyl-1,2,4,5-tetrahydro-1-benzazepine

C13H19N — CID 84719436

IUPAC3,3,8-trimethyl-1,2,4,5-tetrahydro-1-benzazepine
SMILESCc1ccc2c(c1)NCC(C)(C)CC2
InChIInChI=1S/C13H19N/c1-10-4-5-11-6-7-13(2,3)9-14-12(11)8-10/h4-5,8,14H,6-7,9H2,1-3H3
InChIKeyCJNCTQRDIDFOCT-UHFFFAOYSA-N
MW189.30 g/mol
LogP3.38
Rot. Bonds

About 3,3,8-trimethyl-1,2,4,5-tetrahydro-1-benzazepine

3,3,8-trimethyl-1,2,4,5-tetrahydro-1-benzazepine (PubChem CID 84719436) has the molecular formula C13H19N and a molecular weight of 189.30 g/mol. Its IUPAC name is 3,3,8-trimethyl-1,2,4,5-tetrahydro-1-benzazepine.

Molecular Properties

Compound Name3,3,8-trimethyl-1,2,4,5-tetrahydro-1-benzazepine
PubChem CID84719436
Molecular FormulaC13H19N
Molecular Weight189.30 g/mol
Exact Mass189.15
IUPAC Name3,3,8-trimethyl-1,2,4,5-tetrahydro-1-benzazepine
SMILESCc1ccc2c(c1)NCC(C)(C)CC2
InChIInChI=1S/C13H19N/c1-10-4-5-11-6-7-13(2,3)9-14-12(11)8-10/h4-5,8,14H,6-7,9H2,1-3H3
InChIKeyCJNCTQRDIDFOCT-UHFFFAOYSA-N
XLogP3.38
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.30
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

ethane;7-methyl-1,2,3,4-tetrahydroquinoline
CID 142224426
8-methyl-2,3,4,5-tetrahydro-1H-1-benzazepine;molecular hydrogen
CID 143099737
6-methylspiro[2,4-dihydro-1H-quinoxaline-3,1'-cyclobutane]
CID 81166977
7-methylspiro[3,4-dihydro-1,4-benzothiazine-2,1'-cyclopropane]
CID 115097143
7-methylspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopropane]-4-one
CID 115452146
3,6,9,9-tetramethyl-10H-acridine
CID 155683472
3,3-diethyl-7-methyl-1,2,4,5-tetrahydro-1,5-benzodiazepine
CID 115431539
2,2,8-trimethyl-1,3,4,4a,10,10a-hexahydrophenoxazine
CID 115825597
ethane;formamide;methylcyclopropane;6-methyl-2,3-dihydro-1H-indole
CID 145027506
2-ethyl-2,6-dimethyl-1,3-dihydroindole
CID 13401896
9-bromo-3,3-dimethyl-1,2,4,5-tetrahydro-1-benzazepine
CID 84729224
3,3-difluoro-1,2,4,5-tetrahydro-1-benzazepin-8-ol
CID 84721063

Frequently Asked Questions

What is the IUPAC name of 3,3,8-trimethyl-1,2,4,5-tetrahydro-1-benzazepine?
The IUPAC name of 3,3,8-trimethyl-1,2,4,5-tetrahydro-1-benzazepine (CID 84719436) is 3,3,8-trimethyl-1,2,4,5-tetrahydro-1-benzazepine.
What is the SMILES notation for 3,3,8-trimethyl-1,2,4,5-tetrahydro-1-benzazepine?
The canonical SMILES for 3,3,8-trimethyl-1,2,4,5-tetrahydro-1-benzazepine is Cc1ccc2c(c1)NCC(C)(C)CC2.
What is the InChIKey of 3,3,8-trimethyl-1,2,4,5-tetrahydro-1-benzazepine?
The InChIKey is CJNCTQRDIDFOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N/c1-10-4-5-11-6-7-13(2,3)9-14-12(11)8-10/h4-5,8,14H,6-7,9H2,1-3H3.
What are the key properties of 3,3,8-trimethyl-1,2,4,5-tetrahydro-1-benzazepine?
3,3,8-trimethyl-1,2,4,5-tetrahydro-1-benzazepine has a molecular weight of 189.30 g/mol, XLogP of 3.38, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,8-trimethyl-1,2,4,5-tetrahydro-1-benzazepine is sourced from PubChem (CID 84719436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).