3-(4-chloro-2-propylphenyl)-1-[(2-hexylcyclobutyl)methyl]-8-methyl-2,3,4,5-tetrahydro-1-benzazepine

C31H44ClN — CID 145359143

IUPAC3-(4-chloro-2-propylphenyl)-1-[(2-hexylcyclobutyl)methyl]-8-methyl-2,3,4,5-tetrahydro-1-benzazepine
SMILESCCCCCCC1CCC1CN1CC(c2ccc(Cl)cc2CCC)CCc2ccc(C)cc21
InChIInChI=1S/C31H44ClN/c1-4-6-7-8-10-24-13-15-27(24)21-33-22-28(16-14-25-12-11-23(3)19-31(25)33)30-18-17-29(32)20-26(30)9-5-2/h11-12,17-20,24,27-28H,4-10,13-16,21-22H2,1-3H3
InChIKeyGBENLVJRGKVXOX-UHFFFAOYSA-N
MW466.15 g/mol
LogP9.13
Rot. Bonds10

About 3-(4-chloro-2-propylphenyl)-1-[(2-hexylcyclobutyl)methyl]-8-methyl-2,3,4,5-tetrahydro-1-benzazepine

3-(4-chloro-2-propylphenyl)-1-[(2-hexylcyclobutyl)methyl]-8-methyl-2,3,4,5-tetrahydro-1-benzazepine (PubChem CID 145359143) has the molecular formula C31H44ClN and a molecular weight of 466.15 g/mol. Its IUPAC name is 3-(4-chloro-2-propylphenyl)-1-[(2-hexylcyclobutyl)methyl]-8-methyl-2,3,4,5-tetrahydro-1-benzazepine.

Molecular Properties

Compound Name3-(4-chloro-2-propylphenyl)-1-[(2-hexylcyclobutyl)methyl]-8-methyl-2,3,4,5-tetrahydro-1-benzazepine
PubChem CID145359143
Molecular FormulaC31H44ClN
Molecular Weight466.15 g/mol
Exact Mass465.32
IUPAC Name3-(4-chloro-2-propylphenyl)-1-[(2-hexylcyclobutyl)methyl]-8-methyl-2,3,4,5-tetrahydro-1-benzazepine
SMILESCCCCCCC1CCC1CN1CC(c2ccc(Cl)cc2CCC)CCc2ccc(C)cc21
InChIInChI=1S/C31H44ClN/c1-4-6-7-8-10-24-13-15-27(24)21-33-22-28(16-14-25-12-11-23(3)19-31(25)33)30-18-17-29(32)20-26(30)9-5-2/h11-12,17-20,24,27-28H,4-10,13-16,21-22H2,1-3H3
InChIKeyGBENLVJRGKVXOX-UHFFFAOYSA-N
XLogP9.13
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.15
LogP ≤ 59.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(4-chloro-2-propylphenyl)-1-[(2-hexylcyclobutyl)methyl]-8-methyl-2,3,4,5-tetrahydro-1-benzazepine with MolForge

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Related Compounds

Clomipramine
CID 2801
11-(2-Chlorophenyl)-5-methyl-6,11-dihydrobenzo[c][1]benzazepine
CID 9948963
Clomipramine-D3
CID 45358947
2-Chloro-11-prop-2-enyl-5,6-dihydrobenzo[b][1]benzazepine
CID 89419291
1H-1-Benzazepine, 2,3,4,5-tetrahydro-3-(p-chlorophenyl)-1-(3-(diisopropylamino)propyl)-
CID 47177
Elanzepina
CID 70683015
N-Desmethyl N-(3-dimethylaminopropyl) clomipramine dihydrochloride
CID 129318629
1-(4-Chlorobenzyl)-4-(2,3-dimethylphenyl)piperazine
CID 792325
1-(3-Chlorobenzyl)-4-(2,3-dimethylphenyl)piperazine
CID 2173382
2-chloro-11-ethyl-6,11-dihydro-5H-benzo[c][1]benzazepine
CID 12153757
2-(4-Chlorophenyl)-1-phenylazepane
CID 58293687
2-Chloro-11-ethyl-5,6-dihydrobenzo[b][1]benzazepine
CID 122178398

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-propylphenyl)-1-[(2-hexylcyclobutyl)methyl]-8-methyl-2,3,4,5-tetrahydro-1-benzazepine?
The IUPAC name of 3-(4-chloro-2-propylphenyl)-1-[(2-hexylcyclobutyl)methyl]-8-methyl-2,3,4,5-tetrahydro-1-benzazepine (CID 145359143) is 3-(4-chloro-2-propylphenyl)-1-[(2-hexylcyclobutyl)methyl]-8-methyl-2,3,4,5-tetrahydro-1-benzazepine.
What is the SMILES notation for 3-(4-chloro-2-propylphenyl)-1-[(2-hexylcyclobutyl)methyl]-8-methyl-2,3,4,5-tetrahydro-1-benzazepine?
The canonical SMILES for 3-(4-chloro-2-propylphenyl)-1-[(2-hexylcyclobutyl)methyl]-8-methyl-2,3,4,5-tetrahydro-1-benzazepine is CCCCCCC1CCC1CN1CC(c2ccc(Cl)cc2CCC)CCc2ccc(C)cc21.
What is the InChIKey of 3-(4-chloro-2-propylphenyl)-1-[(2-hexylcyclobutyl)methyl]-8-methyl-2,3,4,5-tetrahydro-1-benzazepine?
The InChIKey is GBENLVJRGKVXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44ClN/c1-4-6-7-8-10-24-13-15-27(24)21-33-22-28(16-14-25-12-11-23(3)19-31(25)33)30-18-17-29(32)20-26(30)9-5-2/h11-12,17-20,24,27-28H,4-10,13-16,21-22H2,1-3H3.
What are the key properties of 3-(4-chloro-2-propylphenyl)-1-[(2-hexylcyclobutyl)methyl]-8-methyl-2,3,4,5-tetrahydro-1-benzazepine?
3-(4-chloro-2-propylphenyl)-1-[(2-hexylcyclobutyl)methyl]-8-methyl-2,3,4,5-tetrahydro-1-benzazepine has a molecular weight of 466.15 g/mol, XLogP of 9.13, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-propylphenyl)-1-[(2-hexylcyclobutyl)methyl]-8-methyl-2,3,4,5-tetrahydro-1-benzazepine is sourced from PubChem (CID 145359143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).