5-methyl-N-[2-(1,4-thiazepan-4-yl)ethyl]hexan-2-amine

C14H30N2S — CID 62556726

IUPAC5-methyl-N-[2-(1,4-thiazepan-4-yl)ethyl]hexan-2-amine
SMILESCC(C)CCC(C)NCCN1CCCSCC1
InChIInChI=1S/C14H30N2S/c1-13(2)5-6-14(3)15-7-9-16-8-4-11-17-12-10-16/h13-15H,4-12H2,1-3H3
InChIKeyGNHAUAGIPOAIIN-UHFFFAOYSA-N
MW258.47 g/mol
LogP2.84
Rot. Bonds7

About 5-methyl-N-[2-(1,4-thiazepan-4-yl)ethyl]hexan-2-amine

5-methyl-N-[2-(1,4-thiazepan-4-yl)ethyl]hexan-2-amine (PubChem CID 62556726) has the molecular formula C14H30N2S and a molecular weight of 258.47 g/mol. Its IUPAC name is 5-methyl-N-[2-(1,4-thiazepan-4-yl)ethyl]hexan-2-amine.

Molecular Properties

Compound Name5-methyl-N-[2-(1,4-thiazepan-4-yl)ethyl]hexan-2-amine
PubChem CID62556726
Molecular FormulaC14H30N2S
Molecular Weight258.47 g/mol
Exact Mass258.21
IUPAC Name5-methyl-N-[2-(1,4-thiazepan-4-yl)ethyl]hexan-2-amine
SMILESCC(C)CCC(C)NCCN1CCCSCC1
InChIInChI=1S/C14H30N2S/c1-13(2)5-6-14(3)15-7-9-16-8-4-11-17-12-10-16/h13-15H,4-12H2,1-3H3
InChIKeyGNHAUAGIPOAIIN-UHFFFAOYSA-N
XLogP2.84
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
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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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[2-(1,4-thiazepan-4-yl)ethyl]hexan-2-amine?
The IUPAC name of 5-methyl-N-[2-(1,4-thiazepan-4-yl)ethyl]hexan-2-amine (CID 62556726) is 5-methyl-N-[2-(1,4-thiazepan-4-yl)ethyl]hexan-2-amine.
What is the SMILES notation for 5-methyl-N-[2-(1,4-thiazepan-4-yl)ethyl]hexan-2-amine?
The canonical SMILES for 5-methyl-N-[2-(1,4-thiazepan-4-yl)ethyl]hexan-2-amine is CC(C)CCC(C)NCCN1CCCSCC1.
What is the InChIKey of 5-methyl-N-[2-(1,4-thiazepan-4-yl)ethyl]hexan-2-amine?
The InChIKey is GNHAUAGIPOAIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2S/c1-13(2)5-6-14(3)15-7-9-16-8-4-11-17-12-10-16/h13-15H,4-12H2,1-3H3.
What are the key properties of 5-methyl-N-[2-(1,4-thiazepan-4-yl)ethyl]hexan-2-amine?
5-methyl-N-[2-(1,4-thiazepan-4-yl)ethyl]hexan-2-amine has a molecular weight of 258.47 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[2-(1,4-thiazepan-4-yl)ethyl]hexan-2-amine is sourced from PubChem (CID 62556726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).