(2-amino-4-bromophenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone

C17H17BrN2O — CID 79706736

IUPAC(2-amino-4-bromophenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
SMILESNc1cc(Br)ccc1C(=O)N1CCc2ccccc2CC1
InChIInChI=1S/C17H17BrN2O/c18-14-5-6-15(16(19)11-14)17(21)20-9-7-12-3-1-2-4-13(12)8-10-20/h1-6,11H,7-10,19H2
InChIKeyNCAUGERRUWFNDQ-UHFFFAOYSA-N
MW345.24 g/mol
LogP3.27
Rot. Bonds1

About (2-amino-4-bromophenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone

(2-amino-4-bromophenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone (PubChem CID 79706736) has the molecular formula C17H17BrN2O and a molecular weight of 345.24 g/mol. Its IUPAC name is (2-amino-4-bromophenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone.

Molecular Properties

Compound Name(2-amino-4-bromophenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
PubChem CID79706736
Molecular FormulaC17H17BrN2O
Molecular Weight345.24 g/mol
Exact Mass344.05
IUPAC Name(2-amino-4-bromophenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
SMILESNc1cc(Br)ccc1C(=O)N1CCc2ccccc2CC1
InChIInChI=1S/C17H17BrN2O/c18-14-5-6-15(16(19)11-14)17(21)20-9-7-12-3-1-2-4-13(12)8-10-20/h1-6,11H,7-10,19H2
InChIKeyNCAUGERRUWFNDQ-UHFFFAOYSA-N
XLogP3.27
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 53.27
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

(2-amino-4-bromophenyl)-(azepan-1-yl)methanone
CID 69071535
(4-bromo-2-fluorophenyl)-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 24696867
1-(2-amino-4-bromobenzoyl)piperidine-4-carboxylic acid
CID 79722642
(2-amino-4-bromophenyl)-(1,4-thiazepan-4-yl)methanone
CID 79722119
(2-amino-4-bromophenyl)-(4-prop-2-enylpiperazin-1-yl)methanone
CID 79722355
2-(2-amino-4-bromobenzoyl)-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82863438
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-bromo-2-chlorophenyl)methanone
CID 114522888
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-bromo-2-hydroxyphenyl)methanone
CID 107730011
(2-amino-4-bromophenyl)-(7,7-dimethyl-1,4-thiazepan-4-yl)methanone
CID 107454910
(2-amino-5-bromophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1254100
(2-amino-4-bromophenyl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 79722595
(3-bromo-2-fluorophenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 106544565

Frequently Asked Questions

What is the IUPAC name of (2-amino-4-bromophenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone?
The IUPAC name of (2-amino-4-bromophenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone (CID 79706736) is (2-amino-4-bromophenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone.
What is the SMILES notation for (2-amino-4-bromophenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone?
The canonical SMILES for (2-amino-4-bromophenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone is Nc1cc(Br)ccc1C(=O)N1CCc2ccccc2CC1.
What is the InChIKey of (2-amino-4-bromophenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone?
The InChIKey is NCAUGERRUWFNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O/c18-14-5-6-15(16(19)11-14)17(21)20-9-7-12-3-1-2-4-13(12)8-10-20/h1-6,11H,7-10,19H2.
What are the key properties of (2-amino-4-bromophenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone?
(2-amino-4-bromophenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone has a molecular weight of 345.24 g/mol, XLogP of 3.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-4-bromophenyl)-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone is sourced from PubChem (CID 79706736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).