N,N-dimethyl-3-(6-methylbenzo[c][1,5]benzoxathiepin-6-yl)propan-1-amine

C19H23NOS — CID 4197732

IUPACN,N-dimethyl-3-(6-methylbenzo[c][1,5]benzoxathiepin-6-yl)propan-1-amine
SMILESCN(C)CCCC1(C)Oc2ccccc2Sc2ccccc21
InChIInChI=1S/C19H23NOS/c1-19(13-8-14-20(2)3)15-9-4-6-11-17(15)22-18-12-7-5-10-16(18)21-19/h4-7,9-12H,8,13-14H2,1-3H3
InChIKeyNLABLPVBJBTVIV-UHFFFAOYSA-N
MW313.47 g/mol
LogP4.79
Rot. Bonds4

About N,N-dimethyl-3-(6-methylbenzo[c][1,5]benzoxathiepin-6-yl)propan-1-amine

N,N-dimethyl-3-(6-methylbenzo[c][1,5]benzoxathiepin-6-yl)propan-1-amine (PubChem CID 4197732) has the molecular formula C19H23NOS and a molecular weight of 313.47 g/mol. Its IUPAC name is N,N-dimethyl-3-(6-methylbenzo[c][1,5]benzoxathiepin-6-yl)propan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-3-(6-methylbenzo[c][1,5]benzoxathiepin-6-yl)propan-1-amine
PubChem CID4197732
Molecular FormulaC19H23NOS
Molecular Weight313.47 g/mol
Exact Mass313.15
IUPAC NameN,N-dimethyl-3-(6-methylbenzo[c][1,5]benzoxathiepin-6-yl)propan-1-amine
SMILESCN(C)CCCC1(C)Oc2ccccc2Sc2ccccc21
InChIInChI=1S/C19H23NOS/c1-19(13-8-14-20(2)3)15-9-4-6-11-17(15)22-18-12-7-5-10-16(18)21-19/h4-7,9-12H,8,13-14H2,1-3H3
InChIKeyNLABLPVBJBTVIV-UHFFFAOYSA-N
XLogP4.79
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.47
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N,N-dimethyl-3-(6-methylbenzo[c][1,5]benzoxathiepin-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-(6-methylbenzo[c][1,5]benzoxathiepin-6-yl)propan-1-amine?
The IUPAC name of N,N-dimethyl-3-(6-methylbenzo[c][1,5]benzoxathiepin-6-yl)propan-1-amine (CID 4197732) is N,N-dimethyl-3-(6-methylbenzo[c][1,5]benzoxathiepin-6-yl)propan-1-amine.
What is the SMILES notation for N,N-dimethyl-3-(6-methylbenzo[c][1,5]benzoxathiepin-6-yl)propan-1-amine?
The canonical SMILES for N,N-dimethyl-3-(6-methylbenzo[c][1,5]benzoxathiepin-6-yl)propan-1-amine is CN(C)CCCC1(C)Oc2ccccc2Sc2ccccc21.
What is the InChIKey of N,N-dimethyl-3-(6-methylbenzo[c][1,5]benzoxathiepin-6-yl)propan-1-amine?
The InChIKey is NLABLPVBJBTVIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NOS/c1-19(13-8-14-20(2)3)15-9-4-6-11-17(15)22-18-12-7-5-10-16(18)21-19/h4-7,9-12H,8,13-14H2,1-3H3.
What are the key properties of N,N-dimethyl-3-(6-methylbenzo[c][1,5]benzoxathiepin-6-yl)propan-1-amine?
N,N-dimethyl-3-(6-methylbenzo[c][1,5]benzoxathiepin-6-yl)propan-1-amine has a molecular weight of 313.47 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-(6-methylbenzo[c][1,5]benzoxathiepin-6-yl)propan-1-amine is sourced from PubChem (CID 4197732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).