N-ethyl-4-methyl-1,3,4,5-tetrahydrobenzo[i][2]benzothiepin-5-amine

C17H21NS — CID 82890007

IUPACN-ethyl-4-methyl-1,3,4,5-tetrahydrobenzo[i][2]benzothiepin-5-amine
SMILESCCNC1c2ccc3ccccc3c2CSCC1C
InChIInChI=1S/C17H21NS/c1-3-18-17-12(2)10-19-11-16-14-7-5-4-6-13(14)8-9-15(16)17/h4-9,12,17-18H,3,10-11H2,1-2H3
InChIKeyPPZKFVQUAXYSHZ-UHFFFAOYSA-N
MW271.43 g/mol
LogP4.37
Rot. Bonds2

About N-ethyl-4-methyl-1,3,4,5-tetrahydrobenzo[i][2]benzothiepin-5-amine

N-ethyl-4-methyl-1,3,4,5-tetrahydrobenzo[i][2]benzothiepin-5-amine (PubChem CID 82890007) has the molecular formula C17H21NS and a molecular weight of 271.43 g/mol. Its IUPAC name is N-ethyl-4-methyl-1,3,4,5-tetrahydrobenzo[i][2]benzothiepin-5-amine.

Molecular Properties

Compound NameN-ethyl-4-methyl-1,3,4,5-tetrahydrobenzo[i][2]benzothiepin-5-amine
PubChem CID82890007
Molecular FormulaC17H21NS
Molecular Weight271.43 g/mol
Exact Mass271.14
IUPAC NameN-ethyl-4-methyl-1,3,4,5-tetrahydrobenzo[i][2]benzothiepin-5-amine
SMILESCCNC1c2ccc3ccccc3c2CSCC1C
InChIInChI=1S/C17H21NS/c1-3-18-17-12(2)10-19-11-16-14-7-5-4-6-13(14)8-9-15(16)17/h4-9,12,17-18H,3,10-11H2,1-2H3
InChIKeyPPZKFVQUAXYSHZ-UHFFFAOYSA-N
XLogP4.37
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-methyl-1,3,4,5-tetrahydrobenzo[i][2]benzothiepin-5-amine?
The IUPAC name of N-ethyl-4-methyl-1,3,4,5-tetrahydrobenzo[i][2]benzothiepin-5-amine (CID 82890007) is N-ethyl-4-methyl-1,3,4,5-tetrahydrobenzo[i][2]benzothiepin-5-amine.
What is the SMILES notation for N-ethyl-4-methyl-1,3,4,5-tetrahydrobenzo[i][2]benzothiepin-5-amine?
The canonical SMILES for N-ethyl-4-methyl-1,3,4,5-tetrahydrobenzo[i][2]benzothiepin-5-amine is CCNC1c2ccc3ccccc3c2CSCC1C.
What is the InChIKey of N-ethyl-4-methyl-1,3,4,5-tetrahydrobenzo[i][2]benzothiepin-5-amine?
The InChIKey is PPZKFVQUAXYSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NS/c1-3-18-17-12(2)10-19-11-16-14-7-5-4-6-13(14)8-9-15(16)17/h4-9,12,17-18H,3,10-11H2,1-2H3.
What are the key properties of N-ethyl-4-methyl-1,3,4,5-tetrahydrobenzo[i][2]benzothiepin-5-amine?
N-ethyl-4-methyl-1,3,4,5-tetrahydrobenzo[i][2]benzothiepin-5-amine has a molecular weight of 271.43 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-methyl-1,3,4,5-tetrahydrobenzo[i][2]benzothiepin-5-amine is sourced from PubChem (CID 82890007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).