6-(3-cyclohexylprop-1-ynyl)-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride

C19H26ClN — CID 70375772

IUPAC6-(3-cyclohexylprop-1-ynyl)-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride
SMILESC(#Cc1cccc2c1CCNCC2)CC1CCCCC1.Cl
InChIInChI=1S/C19H25N.ClH/c1-2-6-16(7-3-1)8-4-9-17-10-5-11-18-12-14-20-15-13-19(17)18;/h5,10-11,16,20H,1-3,6-8,12-15H2;1H
InChIKeyCGWSLISPMHNFMD-UHFFFAOYSA-N
MW303.88 g/mol
LogP4.12
Rot. Bonds1

About 6-(3-cyclohexylprop-1-ynyl)-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride

6-(3-cyclohexylprop-1-ynyl)-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride (PubChem CID 70375772) has the molecular formula C19H26ClN and a molecular weight of 303.88 g/mol. Its IUPAC name is 6-(3-cyclohexylprop-1-ynyl)-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride.

Molecular Properties

Compound Name6-(3-cyclohexylprop-1-ynyl)-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride
PubChem CID70375772
Molecular FormulaC19H26ClN
Molecular Weight303.88 g/mol
Exact Mass303.18
IUPAC Name6-(3-cyclohexylprop-1-ynyl)-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride
SMILESC(#Cc1cccc2c1CCNCC2)CC1CCCCC1.Cl
InChIInChI=1S/C19H25N.ClH/c1-2-6-16(7-3-1)8-4-9-17-10-5-11-18-12-14-20-15-13-19(17)18;/h5,10-11,16,20H,1-3,6-8,12-15H2;1H
InChIKeyCGWSLISPMHNFMD-UHFFFAOYSA-N
XLogP4.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.88
LogP ≤ 54.12
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-(3-cyclohexylprop-1-ynyl)-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride?
The IUPAC name of 6-(3-cyclohexylprop-1-ynyl)-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride (CID 70375772) is 6-(3-cyclohexylprop-1-ynyl)-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride.
What is the SMILES notation for 6-(3-cyclohexylprop-1-ynyl)-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride?
The canonical SMILES for 6-(3-cyclohexylprop-1-ynyl)-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride is C(#Cc1cccc2c1CCNCC2)CC1CCCCC1.Cl.
What is the InChIKey of 6-(3-cyclohexylprop-1-ynyl)-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride?
The InChIKey is CGWSLISPMHNFMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N.ClH/c1-2-6-16(7-3-1)8-4-9-17-10-5-11-18-12-14-20-15-13-19(17)18;/h5,10-11,16,20H,1-3,6-8,12-15H2;1H.
What are the key properties of 6-(3-cyclohexylprop-1-ynyl)-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride?
6-(3-cyclohexylprop-1-ynyl)-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride has a molecular weight of 303.88 g/mol, XLogP of 4.12, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-cyclohexylprop-1-ynyl)-2,3,4,5-tetrahydro-1H-3-benzazepine;hydrochloride is sourced from PubChem (CID 70375772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).