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

C19H17Cl3N2 — CID 3067283

IUPAC3-(8-chloro-1-phenyl-3H-2-benzazepin-5-yl)prop-2-yn-1-amine;dihydrochloride
SMILESCl.Cl.NCC#CC1=CCN=C(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C19H15ClN2.2ClH/c20-16-8-9-17-14(7-4-11-21)10-12-22-19(18(17)13-16)15-5-2-1-3-6-15;;/h1-3,5-6,8-10,13H,11-12,21H2;2*1H
InChIKeyAKBSHMRSWRKZBI-UHFFFAOYSA-N
MW379.72 g/mol
LogP4.38
Rot. Bonds1

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

3-(8-chloro-1-phenyl-3H-2-benzazepin-5-yl)prop-2-yn-1-amine;dihydrochloride (PubChem CID 3067283) has the molecular formula C19H17Cl3N2 and a molecular weight of 379.72 g/mol. Its IUPAC name is 3-(8-chloro-1-phenyl-3H-2-benzazepin-5-yl)prop-2-yn-1-amine;dihydrochloride.

Molecular Properties

Compound Name3-(8-chloro-1-phenyl-3H-2-benzazepin-5-yl)prop-2-yn-1-amine;dihydrochloride
PubChem CID3067283
Molecular FormulaC19H17Cl3N2
Molecular Weight379.72 g/mol
Exact Mass378.05
IUPAC Name3-(8-chloro-1-phenyl-3H-2-benzazepin-5-yl)prop-2-yn-1-amine;dihydrochloride
SMILESCl.Cl.NCC#CC1=CCN=C(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C19H15ClN2.2ClH/c20-16-8-9-17-14(7-4-11-21)10-12-22-19(18(17)13-16)15-5-2-1-3-6-15;;/h1-3,5-6,8-10,13H,11-12,21H2;2*1H
InChIKeyAKBSHMRSWRKZBI-UHFFFAOYSA-N
XLogP4.38
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.72
LogP ≤ 54.38
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-phenyl-3H-2-benzazepin-5-yl)prop-2-yn-1-amine;dihydrochloride?
The IUPAC name of 3-(8-chloro-1-phenyl-3H-2-benzazepin-5-yl)prop-2-yn-1-amine;dihydrochloride (CID 3067283) is 3-(8-chloro-1-phenyl-3H-2-benzazepin-5-yl)prop-2-yn-1-amine;dihydrochloride.
What is the SMILES notation for 3-(8-chloro-1-phenyl-3H-2-benzazepin-5-yl)prop-2-yn-1-amine;dihydrochloride?
The canonical SMILES for 3-(8-chloro-1-phenyl-3H-2-benzazepin-5-yl)prop-2-yn-1-amine;dihydrochloride is Cl.Cl.NCC#CC1=CCN=C(c2ccccc2)c2cc(Cl)ccc21.
What is the InChIKey of 3-(8-chloro-1-phenyl-3H-2-benzazepin-5-yl)prop-2-yn-1-amine;dihydrochloride?
The InChIKey is AKBSHMRSWRKZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2.2ClH/c20-16-8-9-17-14(7-4-11-21)10-12-22-19(18(17)13-16)15-5-2-1-3-6-15;;/h1-3,5-6,8-10,13H,11-12,21H2;2*1H.
What are the key properties of 3-(8-chloro-1-phenyl-3H-2-benzazepin-5-yl)prop-2-yn-1-amine;dihydrochloride?
3-(8-chloro-1-phenyl-3H-2-benzazepin-5-yl)prop-2-yn-1-amine;dihydrochloride has a molecular weight of 379.72 g/mol, XLogP of 4.38, 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-phenyl-3H-2-benzazepin-5-yl)prop-2-yn-1-amine;dihydrochloride is sourced from PubChem (CID 3067283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).