1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(3-methylthiophen-2-yl)methyl]methanamine

C16H18ClNO2S — CID 78912538

IUPAC1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(3-methylthiophen-2-yl)methyl]methanamine
SMILESCc1ccsc1CNCc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C16H18ClNO2S/c1-11-3-6-21-15(11)10-18-9-12-7-13(17)16-14(8-12)19-4-2-5-20-16/h3,6-8,18H,2,4-5,9-10H2,1H3
InChIKeyOPEXYOZBXGCBHG-UHFFFAOYSA-N
MW323.85 g/mol
LogP4.16
Rot. Bonds4

About 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(3-methylthiophen-2-yl)methyl]methanamine

1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(3-methylthiophen-2-yl)methyl]methanamine (PubChem CID 78912538) has the molecular formula C16H18ClNO2S and a molecular weight of 323.85 g/mol. Its IUPAC name is 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(3-methylthiophen-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(3-methylthiophen-2-yl)methyl]methanamine
PubChem CID78912538
Molecular FormulaC16H18ClNO2S
Molecular Weight323.85 g/mol
Exact Mass323.07
IUPAC Name1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(3-methylthiophen-2-yl)methyl]methanamine
SMILESCc1ccsc1CNCc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C16H18ClNO2S/c1-11-3-6-21-15(11)10-18-9-12-7-13(17)16-14(8-12)19-4-2-5-20-16/h3,6-8,18H,2,4-5,9-10H2,1H3
InChIKeyOPEXYOZBXGCBHG-UHFFFAOYSA-N
XLogP4.16
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.85
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(3-methylthiophen-2-yl)methyl]methanamine with MolForge

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Related Compounds

N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-thiophen-2-ylmethanamine
CID 43217065
1-(3,5-dichlorophenyl)-N-[(3-methylthiophen-2-yl)methyl]methanamine
CID 113225343
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-methoxypropan-1-amine
CID 43217148
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]hexan-1-amine
CID 43217140
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 43217153
2-chloro-N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]prop-2-en-1-amine
CID 115574854
N'-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]propane-1,3-diamine
CID 60889915
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(6-methyl-3-pyridinyl)methanamine
CID 56813357
1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(3-methyl-2-pyridinyl)methyl]methanamine
CID 63306088
2-[1-[[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methylamino]methyl]cyclopropyl]ethanol
CID 114750205
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-4,4,4-trifluorobutan-1-amine
CID 79037114
1-(5-bromothiophen-2-yl)-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]methanamine
CID 60744423

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(3-methylthiophen-2-yl)methyl]methanamine?
The IUPAC name of 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(3-methylthiophen-2-yl)methyl]methanamine (CID 78912538) is 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(3-methylthiophen-2-yl)methyl]methanamine.
What is the SMILES notation for 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(3-methylthiophen-2-yl)methyl]methanamine?
The canonical SMILES for 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(3-methylthiophen-2-yl)methyl]methanamine is Cc1ccsc1CNCc1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(3-methylthiophen-2-yl)methyl]methanamine?
The InChIKey is OPEXYOZBXGCBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2S/c1-11-3-6-21-15(11)10-18-9-12-7-13(17)16-14(8-12)19-4-2-5-20-16/h3,6-8,18H,2,4-5,9-10H2,1H3.
What are the key properties of 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(3-methylthiophen-2-yl)methyl]methanamine?
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(3-methylthiophen-2-yl)methyl]methanamine has a molecular weight of 323.85 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(3-methylthiophen-2-yl)methyl]methanamine is sourced from PubChem (CID 78912538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).