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

C14H21NS — CID 82888965

IUPAC3-methyl-N-propyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
SMILESCCCNC1CC(C)SCc2ccccc21
InChIInChI=1S/C14H21NS/c1-3-8-15-14-9-11(2)16-10-12-6-4-5-7-13(12)14/h4-7,11,14-15H,3,8-10H2,1-2H3
InChIKeySQUYKZGTKVCGAT-UHFFFAOYSA-N
MW235.40 g/mol
LogP3.75
Rot. Bonds3

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

3-methyl-N-propyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine (PubChem CID 82888965) has the molecular formula C14H21NS and a molecular weight of 235.40 g/mol. Its IUPAC name is 3-methyl-N-propyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine.

Molecular Properties

Compound Name3-methyl-N-propyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
PubChem CID82888965
Molecular FormulaC14H21NS
Molecular Weight235.40 g/mol
Exact Mass235.14
IUPAC Name3-methyl-N-propyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine
SMILESCCCNC1CC(C)SCc2ccccc21
InChIInChI=1S/C14H21NS/c1-3-8-15-14-9-11(2)16-10-12-6-4-5-7-13(12)14/h4-7,11,14-15H,3,8-10H2,1-2H3
InChIKeySQUYKZGTKVCGAT-UHFFFAOYSA-N
XLogP3.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.40
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-propyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The IUPAC name of 3-methyl-N-propyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine (CID 82888965) is 3-methyl-N-propyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine.
What is the SMILES notation for 3-methyl-N-propyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The canonical SMILES for 3-methyl-N-propyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine is CCCNC1CC(C)SCc2ccccc21.
What is the InChIKey of 3-methyl-N-propyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
The InChIKey is SQUYKZGTKVCGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NS/c1-3-8-15-14-9-11(2)16-10-12-6-4-5-7-13(12)14/h4-7,11,14-15H,3,8-10H2,1-2H3.
What are the key properties of 3-methyl-N-propyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine?
3-methyl-N-propyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine has a molecular weight of 235.40 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-propyl-1,3,4,5-tetrahydro-2-benzothiepin-5-amine is sourced from PubChem (CID 82888965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).