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

C20H25NS — CID 4110307

IUPACN,N-dimethyl-3-(11-methyl-6,11-dihydrobenzo[c][1]benzothiepin-6-yl)propan-1-amine
SMILESCC1c2ccccc2SC(CCCN(C)C)c2ccccc21
InChIInChI=1S/C20H25NS/c1-15-16-9-4-5-11-18(16)20(13-8-14-21(2)3)22-19-12-7-6-10-17(15)19/h4-7,9-12,15,20H,8,13-14H2,1-3H3
InChIKeyQZJSTFQILYOCCT-UHFFFAOYSA-N
MW311.49 g/mol
LogP5.33
Rot. Bonds4

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

N,N-dimethyl-3-(11-methyl-6,11-dihydrobenzo[c][1]benzothiepin-6-yl)propan-1-amine (PubChem CID 4110307) has the molecular formula C20H25NS and a molecular weight of 311.49 g/mol. Its IUPAC name is N,N-dimethyl-3-(11-methyl-6,11-dihydrobenzo[c][1]benzothiepin-6-yl)propan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-(11-methyl-6,11-dihydrobenzo[c][1]benzothiepin-6-yl)propan-1-amine
PubChem CID4110307
Molecular FormulaC20H25NS
Molecular Weight311.49 g/mol
Exact Mass311.17
IUPAC NameN,N-dimethyl-3-(11-methyl-6,11-dihydrobenzo[c][1]benzothiepin-6-yl)propan-1-amine
SMILESCC1c2ccccc2SC(CCCN(C)C)c2ccccc21
InChIInChI=1S/C20H25NS/c1-15-16-9-4-5-11-18(16)20(13-8-14-21(2)3)22-19-12-7-6-10-17(15)19/h4-7,9-12,15,20H,8,13-14H2,1-3H3
InChIKeyQZJSTFQILYOCCT-UHFFFAOYSA-N
XLogP5.33
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.49
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-(11-methyl-6,11-dihydrobenzo[c][1]benzothiepin-6-yl)propan-1-amine?
The IUPAC name of N,N-dimethyl-3-(11-methyl-6,11-dihydrobenzo[c][1]benzothiepin-6-yl)propan-1-amine (CID 4110307) is N,N-dimethyl-3-(11-methyl-6,11-dihydrobenzo[c][1]benzothiepin-6-yl)propan-1-amine.
What is the SMILES notation for N,N-dimethyl-3-(11-methyl-6,11-dihydrobenzo[c][1]benzothiepin-6-yl)propan-1-amine?
The canonical SMILES for N,N-dimethyl-3-(11-methyl-6,11-dihydrobenzo[c][1]benzothiepin-6-yl)propan-1-amine is CC1c2ccccc2SC(CCCN(C)C)c2ccccc21.
What is the InChIKey of N,N-dimethyl-3-(11-methyl-6,11-dihydrobenzo[c][1]benzothiepin-6-yl)propan-1-amine?
The InChIKey is QZJSTFQILYOCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NS/c1-15-16-9-4-5-11-18(16)20(13-8-14-21(2)3)22-19-12-7-6-10-17(15)19/h4-7,9-12,15,20H,8,13-14H2,1-3H3.
What are the key properties of N,N-dimethyl-3-(11-methyl-6,11-dihydrobenzo[c][1]benzothiepin-6-yl)propan-1-amine?
N,N-dimethyl-3-(11-methyl-6,11-dihydrobenzo[c][1]benzothiepin-6-yl)propan-1-amine has a molecular weight of 311.49 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-(11-methyl-6,11-dihydrobenzo[c][1]benzothiepin-6-yl)propan-1-amine is sourced from PubChem (CID 4110307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).