3-methyl-N-(2-methylpropyl)-2-(1,4-thiazepan-4-yl)butan-1-amine

C14H30N2S — CID 55069042

IUPAC3-methyl-N-(2-methylpropyl)-2-(1,4-thiazepan-4-yl)butan-1-amine
SMILESCC(C)CNCC(C(C)C)N1CCCSCC1
InChIInChI=1S/C14H30N2S/c1-12(2)10-15-11-14(13(3)4)16-6-5-8-17-9-7-16/h12-15H,5-11H2,1-4H3
InChIKeyZDFIZVHKADAACN-UHFFFAOYSA-N
MW258.47 g/mol
LogP2.70
Rot. Bonds6

About 3-methyl-N-(2-methylpropyl)-2-(1,4-thiazepan-4-yl)butan-1-amine

3-methyl-N-(2-methylpropyl)-2-(1,4-thiazepan-4-yl)butan-1-amine (PubChem CID 55069042) has the molecular formula C14H30N2S and a molecular weight of 258.47 g/mol. Its IUPAC name is 3-methyl-N-(2-methylpropyl)-2-(1,4-thiazepan-4-yl)butan-1-amine.

Molecular Properties

Compound Name3-methyl-N-(2-methylpropyl)-2-(1,4-thiazepan-4-yl)butan-1-amine
PubChem CID55069042
Molecular FormulaC14H30N2S
Molecular Weight258.47 g/mol
Exact Mass258.21
IUPAC Name3-methyl-N-(2-methylpropyl)-2-(1,4-thiazepan-4-yl)butan-1-amine
SMILESCC(C)CNCC(C(C)C)N1CCCSCC1
InChIInChI=1S/C14H30N2S/c1-12(2)10-15-11-14(13(3)4)16-6-5-8-17-9-7-16/h12-15H,5-11H2,1-4H3
InChIKeyZDFIZVHKADAACN-UHFFFAOYSA-N
XLogP2.70
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.47
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-(2-methylpropyl)-2-(1,4-thiazepan-4-yl)butan-1-amine?
The IUPAC name of 3-methyl-N-(2-methylpropyl)-2-(1,4-thiazepan-4-yl)butan-1-amine (CID 55069042) is 3-methyl-N-(2-methylpropyl)-2-(1,4-thiazepan-4-yl)butan-1-amine.
What is the SMILES notation for 3-methyl-N-(2-methylpropyl)-2-(1,4-thiazepan-4-yl)butan-1-amine?
The canonical SMILES for 3-methyl-N-(2-methylpropyl)-2-(1,4-thiazepan-4-yl)butan-1-amine is CC(C)CNCC(C(C)C)N1CCCSCC1.
What is the InChIKey of 3-methyl-N-(2-methylpropyl)-2-(1,4-thiazepan-4-yl)butan-1-amine?
The InChIKey is ZDFIZVHKADAACN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2S/c1-12(2)10-15-11-14(13(3)4)16-6-5-8-17-9-7-16/h12-15H,5-11H2,1-4H3.
What are the key properties of 3-methyl-N-(2-methylpropyl)-2-(1,4-thiazepan-4-yl)butan-1-amine?
3-methyl-N-(2-methylpropyl)-2-(1,4-thiazepan-4-yl)butan-1-amine has a molecular weight of 258.47 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-(2-methylpropyl)-2-(1,4-thiazepan-4-yl)butan-1-amine is sourced from PubChem (CID 55069042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).