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

C17H18N2O — CID 10587836

IUPAC(4-aminophenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
SMILESNc1ccc(C(=O)N2CCCCc3ccccc32)cc1
InChIInChI=1S/C17H18N2O/c18-15-10-8-14(9-11-15)17(20)19-12-4-3-6-13-5-1-2-7-16(13)19/h1-2,5,7-11H,3-4,6,12,18H2
InChIKeyRSEFMSOKHZWZHB-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.25
Rot. Bonds1

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

(4-aminophenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone (PubChem CID 10587836) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is (4-aminophenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone.

Molecular Properties

Compound Name(4-aminophenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
PubChem CID10587836
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name(4-aminophenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
SMILESNc1ccc(C(=O)N2CCCCc3ccccc32)cc1
InChIInChI=1S/C17H18N2O/c18-15-10-8-14(9-11-15)17(20)19-12-4-3-6-13-5-1-2-7-16(13)19/h1-2,5,7-11H,3-4,6,12,18H2
InChIKeyRSEFMSOKHZWZHB-UHFFFAOYSA-N
XLogP3.25
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.25
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

(4-aminophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 2984117
(4-phenylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 67839485
1-(4-aminobenzoyl)-2,3,4,5-tetrahydro-1-benzazocin-6-one
CID 19608125
(4-pyrrol-1-ylphenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 10591515
[4-(chloromethyl)phenyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 43333292
3,4-dihydro-2H-quinolin-1-yl-[4-(methylsulfonylmethyl)phenyl]methanone
CID 26911087
(3-amino-4-fluorophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 23120300
(3-amino-4-isocyanophenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 58794290
3-amino-N-[4-(3,4-dihydro-2H-quinoline-1-carbonyl)phenyl]benzamide
CID 19607806
2,3,4,5-tetrahydro-1-benzazepine-1-carboxylic acid
CID 90953923
[4-(aminomethyl)-3-methylphenyl]-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 15896086
[4-(4-benzylanilino)phenyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 171678806

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?
The IUPAC name of (4-aminophenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone (CID 10587836) is (4-aminophenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone.
What is the SMILES notation for (4-aminophenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?
The canonical SMILES for (4-aminophenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone is Nc1ccc(C(=O)N2CCCCc3ccccc32)cc1.
What is the InChIKey of (4-aminophenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?
The InChIKey is RSEFMSOKHZWZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c18-15-10-8-14(9-11-15)17(20)19-12-4-3-6-13-5-1-2-7-16(13)19/h1-2,5,7-11H,3-4,6,12,18H2.
What are the key properties of (4-aminophenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone?
(4-aminophenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone has a molecular weight of 266.34 g/mol, XLogP of 3.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl)-(2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone is sourced from PubChem (CID 10587836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).