3-[8-chloro-1-(2-fluorophenyl)-3H-2-benzazepin-5-yl]prop-2-yn-1-amine;dihydrochloride

C19H16Cl3FN2 — CID 3067281

IUPAC3-[8-chloro-1-(2-fluorophenyl)-3H-2-benzazepin-5-yl]prop-2-yn-1-amine;dihydrochloride
SMILESCl.Cl.NCC#CC1=CCN=C(c2ccccc2F)c2cc(Cl)ccc21
InChIInChI=1S/C19H14ClFN2.2ClH/c20-14-7-8-15-13(4-3-10-22)9-11-23-19(17(15)12-14)16-5-1-2-6-18(16)21;;/h1-2,5-9,12H,10-11,22H2;2*1H
InChIKeyICNPPFQYUGOKOJ-UHFFFAOYSA-N
MW397.71 g/mol
LogP4.52
Rot. Bonds1

About 3-[8-chloro-1-(2-fluorophenyl)-3H-2-benzazepin-5-yl]prop-2-yn-1-amine;dihydrochloride

3-[8-chloro-1-(2-fluorophenyl)-3H-2-benzazepin-5-yl]prop-2-yn-1-amine;dihydrochloride (PubChem CID 3067281) has the molecular formula C19H16Cl3FN2 and a molecular weight of 397.71 g/mol. Its IUPAC name is 3-[8-chloro-1-(2-fluorophenyl)-3H-2-benzazepin-5-yl]prop-2-yn-1-amine;dihydrochloride.

Molecular Properties

Compound Name3-[8-chloro-1-(2-fluorophenyl)-3H-2-benzazepin-5-yl]prop-2-yn-1-amine;dihydrochloride
PubChem CID3067281
Molecular FormulaC19H16Cl3FN2
Molecular Weight397.71 g/mol
Exact Mass396.04
IUPAC Name3-[8-chloro-1-(2-fluorophenyl)-3H-2-benzazepin-5-yl]prop-2-yn-1-amine;dihydrochloride
SMILESCl.Cl.NCC#CC1=CCN=C(c2ccccc2F)c2cc(Cl)ccc21
InChIInChI=1S/C19H14ClFN2.2ClH/c20-14-7-8-15-13(4-3-10-22)9-11-23-19(17(15)12-14)16-5-1-2-6-18(16)21;;/h1-2,5-9,12H,10-11,22H2;2*1H
InChIKeyICNPPFQYUGOKOJ-UHFFFAOYSA-N
XLogP4.52
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.71
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[8-chloro-1-(2-fluorophenyl)-3H-2-benzazepin-5-yl]prop-2-yn-1-amine;dihydrochloride?
The IUPAC name of 3-[8-chloro-1-(2-fluorophenyl)-3H-2-benzazepin-5-yl]prop-2-yn-1-amine;dihydrochloride (CID 3067281) is 3-[8-chloro-1-(2-fluorophenyl)-3H-2-benzazepin-5-yl]prop-2-yn-1-amine;dihydrochloride.
What is the SMILES notation for 3-[8-chloro-1-(2-fluorophenyl)-3H-2-benzazepin-5-yl]prop-2-yn-1-amine;dihydrochloride?
The canonical SMILES for 3-[8-chloro-1-(2-fluorophenyl)-3H-2-benzazepin-5-yl]prop-2-yn-1-amine;dihydrochloride is Cl.Cl.NCC#CC1=CCN=C(c2ccccc2F)c2cc(Cl)ccc21.
What is the InChIKey of 3-[8-chloro-1-(2-fluorophenyl)-3H-2-benzazepin-5-yl]prop-2-yn-1-amine;dihydrochloride?
The InChIKey is ICNPPFQYUGOKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClFN2.2ClH/c20-14-7-8-15-13(4-3-10-22)9-11-23-19(17(15)12-14)16-5-1-2-6-18(16)21;;/h1-2,5-9,12H,10-11,22H2;2*1H.
What are the key properties of 3-[8-chloro-1-(2-fluorophenyl)-3H-2-benzazepin-5-yl]prop-2-yn-1-amine;dihydrochloride?
3-[8-chloro-1-(2-fluorophenyl)-3H-2-benzazepin-5-yl]prop-2-yn-1-amine;dihydrochloride has a molecular weight of 397.71 g/mol, XLogP of 4.52, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-chloro-1-(2-fluorophenyl)-3H-2-benzazepin-5-yl]prop-2-yn-1-amine;dihydrochloride is sourced from PubChem (CID 3067281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).