8-bromo-3,7-dimethyl-5-(4-nitrophenyl)-1,2,4,5-tetrahydro-3-benzazepine

C18H19BrN2O2 — CID 58536848

IUPAC8-bromo-3,7-dimethyl-5-(4-nitrophenyl)-1,2,4,5-tetrahydro-3-benzazepine
SMILESCc1cc2c(cc1Br)CCN(C)CC2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H19BrN2O2/c1-12-9-16-14(10-18(12)19)7-8-20(2)11-17(16)13-3-5-15(6-4-13)21(22)23/h3-6,9-10,17H,7-8,11H2,1-2H3
InChIKeyPMUAMYRSLGJBJN-UHFFFAOYSA-N
MW375.27 g/mol
LogP4.29
Rot. Bonds2

About 8-bromo-3,7-dimethyl-5-(4-nitrophenyl)-1,2,4,5-tetrahydro-3-benzazepine

8-bromo-3,7-dimethyl-5-(4-nitrophenyl)-1,2,4,5-tetrahydro-3-benzazepine (PubChem CID 58536848) has the molecular formula C18H19BrN2O2 and a molecular weight of 375.27 g/mol. Its IUPAC name is 8-bromo-3,7-dimethyl-5-(4-nitrophenyl)-1,2,4,5-tetrahydro-3-benzazepine.

Molecular Properties

Compound Name8-bromo-3,7-dimethyl-5-(4-nitrophenyl)-1,2,4,5-tetrahydro-3-benzazepine
PubChem CID58536848
Molecular FormulaC18H19BrN2O2
Molecular Weight375.27 g/mol
Exact Mass374.06
IUPAC Name8-bromo-3,7-dimethyl-5-(4-nitrophenyl)-1,2,4,5-tetrahydro-3-benzazepine
SMILESCc1cc2c(cc1Br)CCN(C)CC2c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H19BrN2O2/c1-12-9-16-14(10-18(12)19)7-8-20(2)11-17(16)13-3-5-15(6-4-13)21(22)23/h3-6,9-10,17H,7-8,11H2,1-2H3
InChIKeyPMUAMYRSLGJBJN-UHFFFAOYSA-N
XLogP4.29
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.27
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(8-bromo-3,7-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)aniline
CID 58536846
(5S)-8-bromo-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
CID 6604885
3,5-dimethyl-8-nitro-1,2,4,5-tetrahydro-3-benzazepine
CID 57437918
2-methyl-10-nitro-7-(4-nitrophenyl)-1,3,4,6,7,11b-hexahydropyrazino[2,1-a]isoquinoline
CID 13457926
(Z)-but-2-enedioic acid;(5R)-3,8-dimethyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-amine
CID 67923454
4-(3,7-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)aniline
CID 58536854
7,8-dimethoxy-5-(4-methoxyphenyl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
CID 132517866
8-chloro-5-(4-iodophenyl)-7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
CID 14547195
5-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
CID 12786880
2-bromo-N-[(4-methylmorpholin-2-yl)methyl]-4-nitroaniline
CID 79034182
4-(7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)aniline
CID 68734998
4-[(5S)-7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl]aniline
CID 129389241

Frequently Asked Questions

What is the IUPAC name of 8-bromo-3,7-dimethyl-5-(4-nitrophenyl)-1,2,4,5-tetrahydro-3-benzazepine?
The IUPAC name of 8-bromo-3,7-dimethyl-5-(4-nitrophenyl)-1,2,4,5-tetrahydro-3-benzazepine (CID 58536848) is 8-bromo-3,7-dimethyl-5-(4-nitrophenyl)-1,2,4,5-tetrahydro-3-benzazepine.
What is the SMILES notation for 8-bromo-3,7-dimethyl-5-(4-nitrophenyl)-1,2,4,5-tetrahydro-3-benzazepine?
The canonical SMILES for 8-bromo-3,7-dimethyl-5-(4-nitrophenyl)-1,2,4,5-tetrahydro-3-benzazepine is Cc1cc2c(cc1Br)CCN(C)CC2c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 8-bromo-3,7-dimethyl-5-(4-nitrophenyl)-1,2,4,5-tetrahydro-3-benzazepine?
The InChIKey is PMUAMYRSLGJBJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O2/c1-12-9-16-14(10-18(12)19)7-8-20(2)11-17(16)13-3-5-15(6-4-13)21(22)23/h3-6,9-10,17H,7-8,11H2,1-2H3.
What are the key properties of 8-bromo-3,7-dimethyl-5-(4-nitrophenyl)-1,2,4,5-tetrahydro-3-benzazepine?
8-bromo-3,7-dimethyl-5-(4-nitrophenyl)-1,2,4,5-tetrahydro-3-benzazepine has a molecular weight of 375.27 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3,7-dimethyl-5-(4-nitrophenyl)-1,2,4,5-tetrahydro-3-benzazepine is sourced from PubChem (CID 58536848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).