4-(8-bromo-3,7-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)aniline

C18H21BrN2 — CID 58536846

IUPAC4-(8-bromo-3,7-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)aniline
SMILESCc1cc2c(cc1Br)CCN(C)CC2c1ccc(N)cc1
InChIInChI=1S/C18H21BrN2/c1-12-9-16-14(10-18(12)19)7-8-21(2)11-17(16)13-3-5-15(20)6-4-13/h3-6,9-10,17H,7-8,11,20H2,1-2H3
InChIKeyJSXOOSFVZYECTC-UHFFFAOYSA-N
MW345.28 g/mol
LogP3.96
Rot. Bonds1

About 4-(8-bromo-3,7-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)aniline

4-(8-bromo-3,7-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)aniline (PubChem CID 58536846) has the molecular formula C18H21BrN2 and a molecular weight of 345.28 g/mol. Its IUPAC name is 4-(8-bromo-3,7-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)aniline.

Molecular Properties

Compound Name4-(8-bromo-3,7-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)aniline
PubChem CID58536846
Molecular FormulaC18H21BrN2
Molecular Weight345.28 g/mol
Exact Mass344.09
IUPAC Name4-(8-bromo-3,7-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)aniline
SMILESCc1cc2c(cc1Br)CCN(C)CC2c1ccc(N)cc1
InChIInChI=1S/C18H21BrN2/c1-12-9-16-14(10-18(12)19)7-8-21(2)11-17(16)13-3-5-15(20)6-4-13/h3-6,9-10,17H,7-8,11,20H2,1-2H3
InChIKeyJSXOOSFVZYECTC-UHFFFAOYSA-N
XLogP3.96
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.28
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8-bromo-3,7-dimethyl-5-(4-nitrophenyl)-1,2,4,5-tetrahydro-3-benzazepine
CID 58536848
4-(3,7-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)aniline
CID 58536854
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
(5S)-8-bromo-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol
CID 6604885
8-bromo-7-methoxy-3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepine
CID 12928531
(Z)-but-2-enedioic acid;(5R)-3,8-dimethyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-amine
CID 67923454
7,8-dimethoxy-5-(4-methoxyphenyl)-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
CID 132517866
5-(3,4-dimethoxyphenyl)-7,8-dimethoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
CID 12786880
8-chloro-5-(4-iodophenyl)-7-methoxy-3-methyl-1,2,4,5-tetrahydro-3-benzazepine
CID 14547195
3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-ol;hydrochloride
CID 45262761
(3-methyl-5-phenyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl) N-ethylcarbamate
CID 70617943

Frequently Asked Questions

What is the IUPAC name of 4-(8-bromo-3,7-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)aniline?
The IUPAC name of 4-(8-bromo-3,7-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)aniline (CID 58536846) is 4-(8-bromo-3,7-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)aniline.
What is the SMILES notation for 4-(8-bromo-3,7-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)aniline?
The canonical SMILES for 4-(8-bromo-3,7-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)aniline is Cc1cc2c(cc1Br)CCN(C)CC2c1ccc(N)cc1.
What is the InChIKey of 4-(8-bromo-3,7-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)aniline?
The InChIKey is JSXOOSFVZYECTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2/c1-12-9-16-14(10-18(12)19)7-8-21(2)11-17(16)13-3-5-15(20)6-4-13/h3-6,9-10,17H,7-8,11,20H2,1-2H3.
What are the key properties of 4-(8-bromo-3,7-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)aniline?
4-(8-bromo-3,7-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)aniline has a molecular weight of 345.28 g/mol, XLogP of 3.96, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-bromo-3,7-dimethyl-1,2,4,5-tetrahydro-3-benzazepin-5-yl)aniline is sourced from PubChem (CID 58536846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).