N-methyl-3-(11-methyl-6,11-dihydrobenzo[c][1]benzothiepin-6-yl)propan-1-amine

C19H23NS — CID 14291981

IUPACN-methyl-3-(11-methyl-6,11-dihydrobenzo[c][1]benzothiepin-6-yl)propan-1-amine
SMILESCNCCCC1Sc2ccccc2C(C)c2ccccc21
InChIInChI=1S/C19H23NS/c1-14-15-8-3-4-10-17(15)19(12-7-13-20-2)21-18-11-6-5-9-16(14)18/h3-6,8-11,14,19-20H,7,12-13H2,1-2H3
InChIKeyTWBIEKVSWBBGLH-UHFFFAOYSA-N
MW297.47 g/mol
LogP4.98
Rot. Bonds4

About N-methyl-3-(11-methyl-6,11-dihydrobenzo[c][1]benzothiepin-6-yl)propan-1-amine

N-methyl-3-(11-methyl-6,11-dihydrobenzo[c][1]benzothiepin-6-yl)propan-1-amine (PubChem CID 14291981) has the molecular formula C19H23NS and a molecular weight of 297.47 g/mol. Its IUPAC name is N-methyl-3-(11-methyl-6,11-dihydrobenzo[c][1]benzothiepin-6-yl)propan-1-amine.

Molecular Properties

Compound NameN-methyl-3-(11-methyl-6,11-dihydrobenzo[c][1]benzothiepin-6-yl)propan-1-amine
PubChem CID14291981
Molecular FormulaC19H23NS
Molecular Weight297.47 g/mol
Exact Mass297.16
IUPAC NameN-methyl-3-(11-methyl-6,11-dihydrobenzo[c][1]benzothiepin-6-yl)propan-1-amine
SMILESCNCCCC1Sc2ccccc2C(C)c2ccccc21
InChIInChI=1S/C19H23NS/c1-14-15-8-3-4-10-17(15)19(12-7-13-20-2)21-18-11-6-5-9-16(14)18/h3-6,8-11,14,19-20H,7,12-13H2,1-2H3
InChIKeyTWBIEKVSWBBGLH-UHFFFAOYSA-N
XLogP4.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.47
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(11-methyl-6,11-dihydrobenzo[c][1]benzothiepin-6-yl)propan-1-amine?
The IUPAC name of N-methyl-3-(11-methyl-6,11-dihydrobenzo[c][1]benzothiepin-6-yl)propan-1-amine (CID 14291981) is N-methyl-3-(11-methyl-6,11-dihydrobenzo[c][1]benzothiepin-6-yl)propan-1-amine.
What is the SMILES notation for N-methyl-3-(11-methyl-6,11-dihydrobenzo[c][1]benzothiepin-6-yl)propan-1-amine?
The canonical SMILES for N-methyl-3-(11-methyl-6,11-dihydrobenzo[c][1]benzothiepin-6-yl)propan-1-amine is CNCCCC1Sc2ccccc2C(C)c2ccccc21.
What is the InChIKey of N-methyl-3-(11-methyl-6,11-dihydrobenzo[c][1]benzothiepin-6-yl)propan-1-amine?
The InChIKey is TWBIEKVSWBBGLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NS/c1-14-15-8-3-4-10-17(15)19(12-7-13-20-2)21-18-11-6-5-9-16(14)18/h3-6,8-11,14,19-20H,7,12-13H2,1-2H3.
What are the key properties of N-methyl-3-(11-methyl-6,11-dihydrobenzo[c][1]benzothiepin-6-yl)propan-1-amine?
N-methyl-3-(11-methyl-6,11-dihydrobenzo[c][1]benzothiepin-6-yl)propan-1-amine has a molecular weight of 297.47 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(11-methyl-6,11-dihydrobenzo[c][1]benzothiepin-6-yl)propan-1-amine is sourced from PubChem (CID 14291981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).