N-(1-dibenzothiophen-2-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride

C20H23ClN2S — CID 13012171

IUPACN-(1-dibenzothiophen-2-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride
SMILESCC(NC1=NCCCCC1)c1ccc2sc3ccccc3c2c1.Cl
InChIInChI=1S/C20H22N2S.ClH/c1-14(22-20-9-3-2-6-12-21-20)15-10-11-19-17(13-15)16-7-4-5-8-18(16)23-19;/h4-5,7-8,10-11,13-14H,2-3,6,9,12H2,1H3,(H,21,22);1H
InChIKeyRAXSKPXVPGVWTQ-UHFFFAOYSA-N
MW358.94 g/mol
LogP6.10
Rot. Bonds2

About N-(1-dibenzothiophen-2-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride

N-(1-dibenzothiophen-2-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride (PubChem CID 13012171) has the molecular formula C20H23ClN2S and a molecular weight of 358.94 g/mol. Its IUPAC name is N-(1-dibenzothiophen-2-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride.

Molecular Properties

Compound NameN-(1-dibenzothiophen-2-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride
PubChem CID13012171
Molecular FormulaC20H23ClN2S
Molecular Weight358.94 g/mol
Exact Mass358.13
IUPAC NameN-(1-dibenzothiophen-2-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride
SMILESCC(NC1=NCCCCC1)c1ccc2sc3ccccc3c2c1.Cl
InChIInChI=1S/C20H22N2S.ClH/c1-14(22-20-9-3-2-6-12-21-20)15-10-11-19-17(13-15)16-7-4-5-8-18(16)23-19;/h4-5,7-8,10-11,13-14H,2-3,6,9,12H2,1H3,(H,21,22);1H
InChIKeyRAXSKPXVPGVWTQ-UHFFFAOYSA-N
XLogP6.10
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.94
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-dibenzothiophen-2-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride?
The IUPAC name of N-(1-dibenzothiophen-2-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride (CID 13012171) is N-(1-dibenzothiophen-2-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride.
What is the SMILES notation for N-(1-dibenzothiophen-2-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride?
The canonical SMILES for N-(1-dibenzothiophen-2-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride is CC(NC1=NCCCCC1)c1ccc2sc3ccccc3c2c1.Cl.
What is the InChIKey of N-(1-dibenzothiophen-2-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride?
The InChIKey is RAXSKPXVPGVWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2S.ClH/c1-14(22-20-9-3-2-6-12-21-20)15-10-11-19-17(13-15)16-7-4-5-8-18(16)23-19;/h4-5,7-8,10-11,13-14H,2-3,6,9,12H2,1H3,(H,21,22);1H.
What are the key properties of N-(1-dibenzothiophen-2-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride?
N-(1-dibenzothiophen-2-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride has a molecular weight of 358.94 g/mol, XLogP of 6.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-dibenzothiophen-2-ylethyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine;hydrochloride is sourced from PubChem (CID 13012171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).