(NZ)-N-[1-[(3-bromophenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-ylidene]hydroxylamine

C17H17BrN2O — CID 114337290

IUPAC(NZ)-N-[1-[(3-bromophenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-ylidene]hydroxylamine
SMILESO/N=C1/CCCN(Cc2cccc(Br)c2)c2ccccc21
InChIInChI=1S/C17H17BrN2O/c18-14-6-3-5-13(11-14)12-20-10-4-8-16(19-21)15-7-1-2-9-17(15)20/h1-3,5-7,9,11,21H,4,8,10,12H2/b19-16-
InChIKeyPPTXBGJUQRPDOF-MNDPQUGUSA-N
MW345.24 g/mol
LogP4.43
Rot. Bonds2

About (NZ)-N-[1-[(3-bromophenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-ylidene]hydroxylamine

(NZ)-N-[1-[(3-bromophenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-ylidene]hydroxylamine (PubChem CID 114337290) has the molecular formula C17H17BrN2O and a molecular weight of 345.24 g/mol. Its IUPAC name is (NZ)-N-[1-[(3-bromophenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NZ)-N-[1-[(3-bromophenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-ylidene]hydroxylamine
PubChem CID114337290
Molecular FormulaC17H17BrN2O
Molecular Weight345.24 g/mol
Exact Mass344.05
IUPAC Name(NZ)-N-[1-[(3-bromophenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-ylidene]hydroxylamine
SMILESO/N=C1/CCCN(Cc2cccc(Br)c2)c2ccccc21
InChIInChI=1S/C17H17BrN2O/c18-14-6-3-5-13(11-14)12-20-10-4-8-16(19-21)15-7-1-2-9-17(15)20/h1-3,5-7,9,11,21H,4,8,10,12H2/b19-16-
InChIKeyPPTXBGJUQRPDOF-MNDPQUGUSA-N
XLogP4.43
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(NZ)-N-[1-[(4-chlorophenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-ylidene]hydroxylamine
CID 114337325
(NZ)-N-[1-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-ylidene]hydroxylamine
CID 114337229
N-[1-[(3,4-dimethylphenyl)methyl]-2,3-dihydroquinolin-4-ylidene]hydroxylamine
CID 77033820
(NZ)-N-[1-[(6-methyl-2-pyridinyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-ylidene]hydroxylamine
CID 114337181
(NZ)-N-[1-(2-methoxyethyl)-3,4-dihydro-2H-1-benzazepin-5-ylidene]hydroxylamine
CID 114337205
1-[(3-bromophenyl)methyl]pyrrolidin-2-one
CID 61414137
N-[1-(pyridin-3-ylmethyl)-2,3-dihydroquinolin-4-ylidene]hydroxylamine
CID 77033864
5-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]pentanenitrile
CID 114337332
N-tert-butyl-2-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]acetamide
CID 114337164
(NZ)-N-[1-(2,2,2-trifluoroethyl)-2,3-dihydroquinolin-4-ylidene]hydroxylamine
CID 78992106
N-butan-2-yl-2-[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]acetamide
CID 114337162
1-[(3-bromophenyl)methyl]-4-(3-methoxypropyl)-2,3-dihydro-1,4-benzodiazepin-5-one
CID 42630534

Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[1-[(3-bromophenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-ylidene]hydroxylamine?
The IUPAC name of (NZ)-N-[1-[(3-bromophenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-ylidene]hydroxylamine (CID 114337290) is (NZ)-N-[1-[(3-bromophenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-ylidene]hydroxylamine.
What is the SMILES notation for (NZ)-N-[1-[(3-bromophenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-ylidene]hydroxylamine?
The canonical SMILES for (NZ)-N-[1-[(3-bromophenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-ylidene]hydroxylamine is O/N=C1/CCCN(Cc2cccc(Br)c2)c2ccccc21.
What is the InChIKey of (NZ)-N-[1-[(3-bromophenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-ylidene]hydroxylamine?
The InChIKey is PPTXBGJUQRPDOF-MNDPQUGUSA-N. The full InChI is InChI=1S/C17H17BrN2O/c18-14-6-3-5-13(11-14)12-20-10-4-8-16(19-21)15-7-1-2-9-17(15)20/h1-3,5-7,9,11,21H,4,8,10,12H2/b19-16-.
What are the key properties of (NZ)-N-[1-[(3-bromophenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-ylidene]hydroxylamine?
(NZ)-N-[1-[(3-bromophenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-ylidene]hydroxylamine has a molecular weight of 345.24 g/mol, XLogP of 4.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[1-[(3-bromophenyl)methyl]-3,4-dihydro-2H-1-benzazepin-5-ylidene]hydroxylamine is sourced from PubChem (CID 114337290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).