2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-N-ethyl-2-methylpentan-1-amine

C16H34N2S — CID 107459397

IUPAC2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-N-ethyl-2-methylpentan-1-amine
SMILESCCCC(C)(CNCC)CN1CCSC(C)(C)CC1
InChIInChI=1S/C16H34N2S/c1-6-8-16(5,13-17-7-2)14-18-10-9-15(3,4)19-12-11-18/h17H,6-14H2,1-5H3
InChIKeyOFUBEBHRDKRBPZ-UHFFFAOYSA-N
MW286.53 g/mol
LogP3.62
Rot. Bonds7

About 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-N-ethyl-2-methylpentan-1-amine

2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-N-ethyl-2-methylpentan-1-amine (PubChem CID 107459397) has the molecular formula C16H34N2S and a molecular weight of 286.53 g/mol. Its IUPAC name is 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-N-ethyl-2-methylpentan-1-amine.

Molecular Properties

Compound Name2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-N-ethyl-2-methylpentan-1-amine
PubChem CID107459397
Molecular FormulaC16H34N2S
Molecular Weight286.53 g/mol
Exact Mass286.24
IUPAC Name2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-N-ethyl-2-methylpentan-1-amine
SMILESCCCC(C)(CNCC)CN1CCSC(C)(C)CC1
InChIInChI=1S/C16H34N2S/c1-6-8-16(5,13-17-7-2)14-18-10-9-15(3,4)19-12-11-18/h17H,6-14H2,1-5H3
InChIKeyOFUBEBHRDKRBPZ-UHFFFAOYSA-N
XLogP3.62
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.53
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-N-ethyl-2-methylpentan-1-amine?
The IUPAC name of 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-N-ethyl-2-methylpentan-1-amine (CID 107459397) is 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-N-ethyl-2-methylpentan-1-amine.
What is the SMILES notation for 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-N-ethyl-2-methylpentan-1-amine?
The canonical SMILES for 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-N-ethyl-2-methylpentan-1-amine is CCCC(C)(CNCC)CN1CCSC(C)(C)CC1.
What is the InChIKey of 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-N-ethyl-2-methylpentan-1-amine?
The InChIKey is OFUBEBHRDKRBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N2S/c1-6-8-16(5,13-17-7-2)14-18-10-9-15(3,4)19-12-11-18/h17H,6-14H2,1-5H3.
What are the key properties of 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-N-ethyl-2-methylpentan-1-amine?
2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-N-ethyl-2-methylpentan-1-amine has a molecular weight of 286.53 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-N-ethyl-2-methylpentan-1-amine is sourced from PubChem (CID 107459397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).