8-chloro-3-heptyl-7-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine

C24H32ClN — CID 118151261

IUPAC8-chloro-3-heptyl-7-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine
SMILESCCCCCCCN1CCc2cc(Cl)c(C)cc2C(c2ccccc2)C1
InChIInChI=1S/C24H32ClN/c1-3-4-5-6-10-14-26-15-13-21-17-24(25)19(2)16-22(21)23(18-26)20-11-8-7-9-12-20/h7-9,11-12,16-17,23H,3-6,10,13-15,18H2,1-2H3
InChIKeyKSHMPJFSBDAZLI-UHFFFAOYSA-N
MW369.98 g/mol
LogP6.61
Rot. Bonds7

About 8-chloro-3-heptyl-7-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine

8-chloro-3-heptyl-7-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 118151261) has the molecular formula C24H32ClN and a molecular weight of 369.98 g/mol. Its IUPAC name is 8-chloro-3-heptyl-7-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name8-chloro-3-heptyl-7-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID118151261
Molecular FormulaC24H32ClN
Molecular Weight369.98 g/mol
Exact Mass369.22
IUPAC Name8-chloro-3-heptyl-7-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine
SMILESCCCCCCCN1CCc2cc(Cl)c(C)cc2C(c2ccccc2)C1
InChIInChI=1S/C24H32ClN/c1-3-4-5-6-10-14-26-15-13-21-17-24(25)19(2)16-22(21)23(18-26)20-11-8-7-9-12-20/h7-9,11-12,16-17,23H,3-6,10,13-15,18H2,1-2H3
InChIKeyKSHMPJFSBDAZLI-UHFFFAOYSA-N
XLogP6.61
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.98
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

8-chloro-7-methyl-3-pentyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine
CID 118151262
7-methoxy-3-pentyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine-8-sulfonyl chloride
CID 88670462
8-chloro-3-[4-(methylamino)butyl]-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
CID 10570422
[(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] decanoate
CID 13050700
[(5S)-8-chloro-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl] pentanoate
CID 13050694
8-bromo-3-[4-(dimethylamino)butyl]-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
CID 10740666
(7S,11bR)-2-hexyl-7-phenyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;dihydrochloride
CID 13457914
2-undecyl-3,4-dihydro-1H-isoquinoline
CID 76900260
2-pentyl-3,4-dihydro-1H-isoquinoline
CID 24138
7-methyl-5-phenyl-3-prop-2-enyl-1,2,4,5-tetrahydro-3-benzazepine
CID 122547642
2-nonyl-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline;hydrochloride
CID 46212023
10-butyl-8-chloro-7-methyl-5-phenyl-3,5-dihydro-2H-imidazo[2,1-b]quinazoline
CID 23336443

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-heptyl-7-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 8-chloro-3-heptyl-7-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine (CID 118151261) is 8-chloro-3-heptyl-7-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 8-chloro-3-heptyl-7-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 8-chloro-3-heptyl-7-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine is CCCCCCCN1CCc2cc(Cl)c(C)cc2C(c2ccccc2)C1.
What is the InChIKey of 8-chloro-3-heptyl-7-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is KSHMPJFSBDAZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN/c1-3-4-5-6-10-14-26-15-13-21-17-24(25)19(2)16-22(21)23(18-26)20-11-8-7-9-12-20/h7-9,11-12,16-17,23H,3-6,10,13-15,18H2,1-2H3.
What are the key properties of 8-chloro-3-heptyl-7-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine?
8-chloro-3-heptyl-7-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 369.98 g/mol, XLogP of 6.61, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-heptyl-7-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 118151261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).