[3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5,5-dimethylthian-3-yl]methanamine

C17H26N2OS — CID 79953997

IUPAC[3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5,5-dimethylthian-3-yl]methanamine
SMILESCC1(C)CSCC(CN)(N2CCOc3ccccc3C2)C1
InChIInChI=1S/C17H26N2OS/c1-16(2)10-17(11-18,13-21-12-16)19-7-8-20-15-6-4-3-5-14(15)9-19/h3-6H,7-13,18H2,1-2H3
InChIKeyDTUXAYGMLYJABS-UHFFFAOYSA-N
MW306.47 g/mol
LogP2.74
Rot. Bonds2

About [3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5,5-dimethylthian-3-yl]methanamine

[3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5,5-dimethylthian-3-yl]methanamine (PubChem CID 79953997) has the molecular formula C17H26N2OS and a molecular weight of 306.47 g/mol. Its IUPAC name is [3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5,5-dimethylthian-3-yl]methanamine.

Molecular Properties

Compound Name[3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5,5-dimethylthian-3-yl]methanamine
PubChem CID79953997
Molecular FormulaC17H26N2OS
Molecular Weight306.47 g/mol
Exact Mass306.18
IUPAC Name[3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5,5-dimethylthian-3-yl]methanamine
SMILESCC1(C)CSCC(CN)(N2CCOc3ccccc3C2)C1
InChIInChI=1S/C17H26N2OS/c1-16(2)10-17(11-18,13-21-12-16)19-7-8-20-15-6-4-3-5-14(15)9-19/h3-6H,7-13,18H2,1-2H3
InChIKeyDTUXAYGMLYJABS-UHFFFAOYSA-N
XLogP2.74
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.47
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-propan-2-ylcyclobutyl]methanamine
CID 103562896
[1-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-methylcyclopentyl]methanamine
CID 65044746
[5,5-dimethyl-3-(4-methyl-1,4-diazepan-1-yl)thian-3-yl]methanamine
CID 79958749
[1-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)cyclopropyl]methanamine
CID 113313048
[3-(3,3-dimethylpiperidin-1-yl)-5,5-dimethylthian-3-yl]methanamine
CID 79958923
[3,3-dimethyl-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)cyclopentyl]methanamine
CID 80705344
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(3-methylthiophen-2-yl)ethanamine
CID 63189538
2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2-(5-methylfuran-2-yl)ethanamine
CID 63189580
4-propyl-3,5-dihydro-2H-1,4-benzoxazepine
CID 121184859
[5-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-3-methylfuran-2-yl]methanamine
CID 63193178
4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-2,2-dimethylbutan-1-amine
CID 65247542
4-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 59897847

Frequently Asked Questions

What is the IUPAC name of [3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5,5-dimethylthian-3-yl]methanamine?
The IUPAC name of [3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5,5-dimethylthian-3-yl]methanamine (CID 79953997) is [3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5,5-dimethylthian-3-yl]methanamine.
What is the SMILES notation for [3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5,5-dimethylthian-3-yl]methanamine?
The canonical SMILES for [3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5,5-dimethylthian-3-yl]methanamine is CC1(C)CSCC(CN)(N2CCOc3ccccc3C2)C1.
What is the InChIKey of [3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5,5-dimethylthian-3-yl]methanamine?
The InChIKey is DTUXAYGMLYJABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2OS/c1-16(2)10-17(11-18,13-21-12-16)19-7-8-20-15-6-4-3-5-14(15)9-19/h3-6H,7-13,18H2,1-2H3.
What are the key properties of [3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5,5-dimethylthian-3-yl]methanamine?
[3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5,5-dimethylthian-3-yl]methanamine has a molecular weight of 306.47 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-5,5-dimethylthian-3-yl]methanamine is sourced from PubChem (CID 79953997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).