2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(methoxymethyl)-3-methylbutan-1-amine

C14H30N2OS — CID 107454301

IUPAC2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(methoxymethyl)-3-methylbutan-1-amine
SMILESCOCC(CN)(C(C)C)N1CCSC(C)(C)CC1
InChIInChI=1S/C14H30N2OS/c1-12(2)14(10-15,11-17-5)16-7-6-13(3,4)18-9-8-16/h12H,6-11,15H2,1-5H3
InChIKeyRNOYYPQERUVRCV-UHFFFAOYSA-N
MW274.47 g/mol
LogP2.20
Rot. Bonds5

About 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(methoxymethyl)-3-methylbutan-1-amine

2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(methoxymethyl)-3-methylbutan-1-amine (PubChem CID 107454301) has the molecular formula C14H30N2OS and a molecular weight of 274.47 g/mol. Its IUPAC name is 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(methoxymethyl)-3-methylbutan-1-amine.

Molecular Properties

Compound Name2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(methoxymethyl)-3-methylbutan-1-amine
PubChem CID107454301
Molecular FormulaC14H30N2OS
Molecular Weight274.47 g/mol
Exact Mass274.21
IUPAC Name2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(methoxymethyl)-3-methylbutan-1-amine
SMILESCOCC(CN)(C(C)C)N1CCSC(C)(C)CC1
InChIInChI=1S/C14H30N2OS/c1-12(2)14(10-15,11-17-5)16-7-6-13(3,4)18-9-8-16/h12H,6-11,15H2,1-5H3
InChIKeyRNOYYPQERUVRCV-UHFFFAOYSA-N
XLogP2.20
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.47
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(methoxymethyl)-3-methylbutan-1-amine with MolForge

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Related Compounds

3-(aminomethyl)-N-(2-methoxyethyl)-N-(3-methoxypropyl)thiolan-3-amine
CID 54985668
3-(aminomethyl)-N-(2-methoxyethyl)-N-(2-methylpropyl)thiolan-3-amine
CID 61566594
4-Methoxy-2-methyl-2-(1,4-thiazepan-4-yl)butan-1-amine
CID 61872979
3-Methoxy-2-methyl-2-(1,4-thiazepan-4-yl)propan-1-amine
CID 62534346
[4-(1,4-Oxazepan-4-yl)thian-4-yl]methanamine
CID 62986903
[3-(1,4-Oxazepan-4-yl)thiolan-3-yl]methanamine
CID 62986906
[3-(2-Methyl-1,4-oxazepan-4-yl)thiolan-3-yl]methanamine
CID 62988117
[3-(1,4-Thiazepan-4-yl)oxolan-3-yl]methanamine
CID 63335552
2-(Methoxymethyl)-2-(1,4-thiazepan-4-yl)butan-1-amine
CID 64395730
2-(methoxymethyl)-2-N-methyl-2-N-(thiolan-3-yl)butane-1,2-diamine
CID 64396388
2-(Methoxymethyl)-2-thiomorpholin-4-ylbutan-1-amine
CID 64398349
2-(Methoxymethyl)-2-(3-methylthiomorpholin-4-yl)butan-1-amine
CID 64398579

Frequently Asked Questions

What is the IUPAC name of 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(methoxymethyl)-3-methylbutan-1-amine?
The IUPAC name of 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(methoxymethyl)-3-methylbutan-1-amine (CID 107454301) is 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(methoxymethyl)-3-methylbutan-1-amine.
What is the SMILES notation for 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(methoxymethyl)-3-methylbutan-1-amine?
The canonical SMILES for 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(methoxymethyl)-3-methylbutan-1-amine is COCC(CN)(C(C)C)N1CCSC(C)(C)CC1.
What is the InChIKey of 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(methoxymethyl)-3-methylbutan-1-amine?
The InChIKey is RNOYYPQERUVRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2OS/c1-12(2)14(10-15,11-17-5)16-7-6-13(3,4)18-9-8-16/h12H,6-11,15H2,1-5H3.
What are the key properties of 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(methoxymethyl)-3-methylbutan-1-amine?
2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(methoxymethyl)-3-methylbutan-1-amine has a molecular weight of 274.47 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-(methoxymethyl)-3-methylbutan-1-amine is sourced from PubChem (CID 107454301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).