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

C14H30N2S — CID 107456328

IUPAC2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-ethyl-3-methylbutan-1-amine
SMILESCCNCC(C(C)C)N1CCSC(C)(C)CC1
InChIInChI=1S/C14H30N2S/c1-6-15-11-13(12(2)3)16-8-7-14(4,5)17-10-9-16/h12-13,15H,6-11H2,1-5H3
InChIKeyZDEMGWHCDAGZFZ-UHFFFAOYSA-N
MW258.47 g/mol
LogP2.84
Rot. Bonds5

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

2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-ethyl-3-methylbutan-1-amine (PubChem CID 107456328) has the molecular formula C14H30N2S and a molecular weight of 258.47 g/mol. Its IUPAC name is 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-ethyl-3-methylbutan-1-amine.

Molecular Properties

Compound Name2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-ethyl-3-methylbutan-1-amine
PubChem CID107456328
Molecular FormulaC14H30N2S
Molecular Weight258.47 g/mol
Exact Mass258.21
IUPAC Name2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-ethyl-3-methylbutan-1-amine
SMILESCCNCC(C(C)C)N1CCSC(C)(C)CC1
InChIInChI=1S/C14H30N2S/c1-6-15-11-13(12(2)3)16-8-7-14(4,5)17-10-9-16/h12-13,15H,6-11H2,1-5H3
InChIKeyZDEMGWHCDAGZFZ-UHFFFAOYSA-N
XLogP2.84
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.47
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-ethyl-3-methyl-2-pyrrolidin-1-ylbutan-1-amine
CID 43207839
N-[2-(7,7-dimethyl-1,4-thiazepan-4-yl)propyl]pentan-1-amine
CID 107459676
3-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-(2-methylpropyl)butan-1-amine
CID 107456361
2-[4-(cyclopropylmethyl)piperazin-1-yl]-N-ethyl-3-methylbutan-1-amine
CID 62411228
2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-prop-2-ynylpropan-1-amine
CID 107459661
3-(7,7-dimethyl-1,4-thiazepan-4-yl)-2-methylbutan-1-amine
CID 107456007
N-ethyl-3-methyl-2-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-1-amine
CID 63007428
2-(4-tert-butylpiperidin-1-yl)-N-ethyl-3-methylbutan-1-amine
CID 62413694
N-ethyl-2-methyl-3-thiomorpholin-4-ylbutan-1-amine
CID 81012639
2-(4,4-dimethylpiperidin-1-yl)-3-methyl-N-propan-2-ylbutan-1-amine
CID 55155561
5-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-ethylpentan-1-amine
CID 107456090
2-(8-azaspiro[4.5]decan-8-yl)-3-methyl-N-propan-2-ylbutan-1-amine
CID 63163539

Frequently Asked Questions

What is the IUPAC name of 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-ethyl-3-methylbutan-1-amine?
The IUPAC name of 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-ethyl-3-methylbutan-1-amine (CID 107456328) is 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-ethyl-3-methylbutan-1-amine.
What is the SMILES notation for 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-ethyl-3-methylbutan-1-amine?
The canonical SMILES for 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-ethyl-3-methylbutan-1-amine is CCNCC(C(C)C)N1CCSC(C)(C)CC1.
What is the InChIKey of 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-ethyl-3-methylbutan-1-amine?
The InChIKey is ZDEMGWHCDAGZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2S/c1-6-15-11-13(12(2)3)16-8-7-14(4,5)17-10-9-16/h12-13,15H,6-11H2,1-5H3.
What are the key properties of 2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-ethyl-3-methylbutan-1-amine?
2-(7,7-dimethyl-1,4-thiazepan-4-yl)-N-ethyl-3-methylbutan-1-amine has a molecular weight of 258.47 g/mol, XLogP of 2.84, 5 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)-N-ethyl-3-methylbutan-1-amine is sourced from PubChem (CID 107456328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).