6-(4-phenylbut-1-ynyl)-2,3,4,5-tetrahydro-1H-3-benzazepine

C20H21N — CID 70375741

IUPAC6-(4-phenylbut-1-ynyl)-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESC(#Cc1cccc2c1CCNCC2)CCc1ccccc1
InChIInChI=1S/C20H21N/c1-2-7-17(8-3-1)9-4-5-10-18-11-6-12-19-13-15-21-16-14-20(18)19/h1-3,6-8,11-12,21H,4,9,13-16H2
InChIKeyBGHLTPWSYZVAAL-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.36
Rot. Bonds2

About 6-(4-phenylbut-1-ynyl)-2,3,4,5-tetrahydro-1H-3-benzazepine

6-(4-phenylbut-1-ynyl)-2,3,4,5-tetrahydro-1H-3-benzazepine (PubChem CID 70375741) has the molecular formula C20H21N and a molecular weight of 275.39 g/mol. Its IUPAC name is 6-(4-phenylbut-1-ynyl)-2,3,4,5-tetrahydro-1H-3-benzazepine.

Molecular Properties

Compound Name6-(4-phenylbut-1-ynyl)-2,3,4,5-tetrahydro-1H-3-benzazepine
PubChem CID70375741
Molecular FormulaC20H21N
Molecular Weight275.39 g/mol
Exact Mass275.17
IUPAC Name6-(4-phenylbut-1-ynyl)-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESC(#Cc1cccc2c1CCNCC2)CCc1ccccc1
InChIInChI=1S/C20H21N/c1-2-7-17(8-3-1)9-4-5-10-18-11-6-12-19-13-15-21-16-14-20(18)19/h1-3,6-8,11-12,21H,4,9,13-16H2
InChIKeyBGHLTPWSYZVAAL-UHFFFAOYSA-N
XLogP3.36
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 6-(4-phenylbut-1-ynyl)-2,3,4,5-tetrahydro-1H-3-benzazepine?
The IUPAC name of 6-(4-phenylbut-1-ynyl)-2,3,4,5-tetrahydro-1H-3-benzazepine (CID 70375741) is 6-(4-phenylbut-1-ynyl)-2,3,4,5-tetrahydro-1H-3-benzazepine.
What is the SMILES notation for 6-(4-phenylbut-1-ynyl)-2,3,4,5-tetrahydro-1H-3-benzazepine?
The canonical SMILES for 6-(4-phenylbut-1-ynyl)-2,3,4,5-tetrahydro-1H-3-benzazepine is C(#Cc1cccc2c1CCNCC2)CCc1ccccc1.
What is the InChIKey of 6-(4-phenylbut-1-ynyl)-2,3,4,5-tetrahydro-1H-3-benzazepine?
The InChIKey is BGHLTPWSYZVAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N/c1-2-7-17(8-3-1)9-4-5-10-18-11-6-12-19-13-15-21-16-14-20(18)19/h1-3,6-8,11-12,21H,4,9,13-16H2.
What are the key properties of 6-(4-phenylbut-1-ynyl)-2,3,4,5-tetrahydro-1H-3-benzazepine?
6-(4-phenylbut-1-ynyl)-2,3,4,5-tetrahydro-1H-3-benzazepine has a molecular weight of 275.39 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-phenylbut-1-ynyl)-2,3,4,5-tetrahydro-1H-3-benzazepine is sourced from PubChem (CID 70375741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).