N-methyl-7-phenyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine

C17H19NS — CID 82888356

IUPACN-methyl-7-phenyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
SMILESCNC1CCSCc2ccc(-c3ccccc3)cc21
InChIInChI=1S/C17H19NS/c1-18-17-9-10-19-12-15-8-7-14(11-16(15)17)13-5-3-2-4-6-13/h2-8,11,17-18H,9-10,12H2,1H3
InChIKeyLMLORCJTPXXHJC-UHFFFAOYSA-N
MW269.41 g/mol
LogP4.25
Rot. Bonds2

About N-methyl-7-phenyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine

N-methyl-7-phenyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine (PubChem CID 82888356) has the molecular formula C17H19NS and a molecular weight of 269.41 g/mol. Its IUPAC name is N-methyl-7-phenyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine.

Molecular Properties

Compound NameN-methyl-7-phenyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
PubChem CID82888356
Molecular FormulaC17H19NS
Molecular Weight269.41 g/mol
Exact Mass269.12
IUPAC NameN-methyl-7-phenyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
SMILESCNC1CCSCc2ccc(-c3ccccc3)cc21
InChIInChI=1S/C17H19NS/c1-18-17-9-10-19-12-15-8-7-14(11-16(15)17)13-5-3-2-4-6-13/h2-8,11,17-18H,9-10,12H2,1H3
InChIKeyLMLORCJTPXXHJC-UHFFFAOYSA-N
XLogP4.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-methyl-7-phenyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The IUPAC name of N-methyl-7-phenyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine (CID 82888356) is N-methyl-7-phenyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine.
What is the SMILES notation for N-methyl-7-phenyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The canonical SMILES for N-methyl-7-phenyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine is CNC1CCSCc2ccc(-c3ccccc3)cc21.
What is the InChIKey of N-methyl-7-phenyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The InChIKey is LMLORCJTPXXHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NS/c1-18-17-9-10-19-12-15-8-7-14(11-16(15)17)13-5-3-2-4-6-13/h2-8,11,17-18H,9-10,12H2,1H3.
What are the key properties of N-methyl-7-phenyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
N-methyl-7-phenyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine has a molecular weight of 269.41 g/mol, XLogP of 4.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-7-phenyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine is sourced from PubChem (CID 82888356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).