1-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(2-methoxyphenyl)propan-2-amine

C17H28N2OS — CID 107453465

IUPAC1-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(2-methoxyphenyl)propan-2-amine
SMILESCOc1ccccc1C(C(C)N)N1CCSC(C)(C)CC1
InChIInChI=1S/C17H28N2OS/c1-13(18)16(14-7-5-6-8-15(14)20-4)19-10-9-17(2,3)21-12-11-19/h5-8,13,16H,9-12,18H2,1-4H3
InChIKeyZHHJDCZSRHARDG-UHFFFAOYSA-N
MW308.49 g/mol
LogP3.30
Rot. Bonds4

About 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(2-methoxyphenyl)propan-2-amine

1-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(2-methoxyphenyl)propan-2-amine (PubChem CID 107453465) has the molecular formula C17H28N2OS and a molecular weight of 308.49 g/mol. Its IUPAC name is 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(2-methoxyphenyl)propan-2-amine.

Molecular Properties

Compound Name1-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(2-methoxyphenyl)propan-2-amine
PubChem CID107453465
Molecular FormulaC17H28N2OS
Molecular Weight308.49 g/mol
Exact Mass308.19
IUPAC Name1-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(2-methoxyphenyl)propan-2-amine
SMILESCOc1ccccc1C(C(C)N)N1CCSC(C)(C)CC1
InChIInChI=1S/C17H28N2OS/c1-13(18)16(14-7-5-6-8-15(14)20-4)19-10-9-17(2,3)21-12-11-19/h5-8,13,16H,9-12,18H2,1-4H3
InChIKeyZHHJDCZSRHARDG-UHFFFAOYSA-N
XLogP3.30
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(2-methoxyphenyl)propan-2-amine?
The IUPAC name of 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(2-methoxyphenyl)propan-2-amine (CID 107453465) is 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(2-methoxyphenyl)propan-2-amine.
What is the SMILES notation for 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(2-methoxyphenyl)propan-2-amine?
The canonical SMILES for 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(2-methoxyphenyl)propan-2-amine is COc1ccccc1C(C(C)N)N1CCSC(C)(C)CC1.
What is the InChIKey of 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(2-methoxyphenyl)propan-2-amine?
The InChIKey is ZHHJDCZSRHARDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2OS/c1-13(18)16(14-7-5-6-8-15(14)20-4)19-10-9-17(2,3)21-12-11-19/h5-8,13,16H,9-12,18H2,1-4H3.
What are the key properties of 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(2-methoxyphenyl)propan-2-amine?
1-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(2-methoxyphenyl)propan-2-amine has a molecular weight of 308.49 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,7-dimethyl-1,4-thiazepan-4-yl)-1-(2-methoxyphenyl)propan-2-amine is sourced from PubChem (CID 107453465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).