2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-methylcyclopentan-1-amine

C14H28N2S — CID 107456168

IUPAC2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-methylcyclopentan-1-amine
SMILESCC1(C)CCN(CC2(C)CCCC2N)CCS1
InChIInChI=1S/C14H28N2S/c1-13(2)7-8-16(9-10-17-13)11-14(3)6-4-5-12(14)15/h12H,4-11,15H2,1-3H3
InChIKeyLLKNTBQLWVXXFY-UHFFFAOYSA-N
MW256.46 g/mol
LogP2.72
Rot. Bonds2

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

2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-methylcyclopentan-1-amine (PubChem CID 107456168) has the molecular formula C14H28N2S and a molecular weight of 256.46 g/mol. Its IUPAC name is 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-methylcyclopentan-1-amine.

Molecular Properties

Compound Name2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-methylcyclopentan-1-amine
PubChem CID107456168
Molecular FormulaC14H28N2S
Molecular Weight256.46 g/mol
Exact Mass256.20
IUPAC Name2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-methylcyclopentan-1-amine
SMILESCC1(C)CCN(CC2(C)CCCC2N)CCS1
InChIInChI=1S/C14H28N2S/c1-13(2)7-8-16(9-10-17-13)11-14(3)6-4-5-12(14)15/h12H,4-11,15H2,1-3H3
InChIKeyLLKNTBQLWVXXFY-UHFFFAOYSA-N
XLogP2.72
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.46
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3,3-dimethylpyrrolidin-1-yl)methyl]-2-methylcyclopentan-1-amine
CID 82768579
2-methyl-2-[[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl]cyclopentan-1-amine
CID 82768208
2-methyl-2-[[4-(2-methylpropyl)piperazin-1-yl]methyl]cyclopentan-1-amine
CID 82768206
1-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)ethyl]piperidin-4-amine
CID 107456029
2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]cycloheptan-1-amine
CID 107456123
2-methyl-2-[(4-propylpiperidin-1-yl)methyl]cyclopentan-1-amine
CID 82767673
2-[(4-ethoxypiperidin-1-yl)methyl]-2-methylcyclopentan-1-amine
CID 82767301
[1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]cycloheptyl]methanamine
CID 107456185
1-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]cyclohexan-1-ol
CID 107271986
2-methyl-2-[(2,2,6,6-tetramethylmorpholin-4-yl)methyl]cyclopentan-1-amine
CID 102744303
4-[[1-(bromomethyl)cyclopropyl]methyl]-7,7-dimethyl-1,4-thiazepane
CID 107458344
4-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]oxan-4-amine
CID 107456216

Frequently Asked Questions

What is the IUPAC name of 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-methylcyclopentan-1-amine?
The IUPAC name of 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-methylcyclopentan-1-amine (CID 107456168) is 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-methylcyclopentan-1-amine.
What is the SMILES notation for 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-methylcyclopentan-1-amine?
The canonical SMILES for 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-methylcyclopentan-1-amine is CC1(C)CCN(CC2(C)CCCC2N)CCS1.
What is the InChIKey of 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-methylcyclopentan-1-amine?
The InChIKey is LLKNTBQLWVXXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2S/c1-13(2)7-8-16(9-10-17-13)11-14(3)6-4-5-12(14)15/h12H,4-11,15H2,1-3H3.
What are the key properties of 2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-methylcyclopentan-1-amine?
2-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-2-methylcyclopentan-1-amine has a molecular weight of 256.46 g/mol, XLogP of 2.72, 2 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]-2-methylcyclopentan-1-amine is sourced from PubChem (CID 107456168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).