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

C14H30N2S — CID 55137894

IUPACN-tert-butyl-3-methyl-2-(1,4-thiazepan-4-yl)butan-1-amine
SMILESCC(C)C(CNC(C)(C)C)N1CCCSCC1
InChIInChI=1S/C14H30N2S/c1-12(2)13(11-15-14(3,4)5)16-7-6-9-17-10-8-16/h12-13,15H,6-11H2,1-5H3
InChIKeyLJJGNEGLOWNHNR-UHFFFAOYSA-N
MW258.47 g/mol
LogP2.84
Rot. Bonds4

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

N-tert-butyl-3-methyl-2-(1,4-thiazepan-4-yl)butan-1-amine (PubChem CID 55137894) has the molecular formula C14H30N2S and a molecular weight of 258.47 g/mol. Its IUPAC name is N-tert-butyl-3-methyl-2-(1,4-thiazepan-4-yl)butan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-3-methyl-2-(1,4-thiazepan-4-yl)butan-1-amine
PubChem CID55137894
Molecular FormulaC14H30N2S
Molecular Weight258.47 g/mol
Exact Mass258.21
IUPAC NameN-tert-butyl-3-methyl-2-(1,4-thiazepan-4-yl)butan-1-amine
SMILESCC(C)C(CNC(C)(C)C)N1CCCSCC1
InChIInChI=1S/C14H30N2S/c1-12(2)13(11-15-14(3,4)5)16-7-6-9-17-10-8-16/h12-13,15H,6-11H2,1-5H3
InChIKeyLJJGNEGLOWNHNR-UHFFFAOYSA-N
XLogP2.84
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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 N-tert-butyl-3-methyl-2-(1,4-thiazepan-4-yl)butan-1-amine?
The IUPAC name of N-tert-butyl-3-methyl-2-(1,4-thiazepan-4-yl)butan-1-amine (CID 55137894) is N-tert-butyl-3-methyl-2-(1,4-thiazepan-4-yl)butan-1-amine.
What is the SMILES notation for N-tert-butyl-3-methyl-2-(1,4-thiazepan-4-yl)butan-1-amine?
The canonical SMILES for N-tert-butyl-3-methyl-2-(1,4-thiazepan-4-yl)butan-1-amine is CC(C)C(CNC(C)(C)C)N1CCCSCC1.
What is the InChIKey of N-tert-butyl-3-methyl-2-(1,4-thiazepan-4-yl)butan-1-amine?
The InChIKey is LJJGNEGLOWNHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2S/c1-12(2)13(11-15-14(3,4)5)16-7-6-9-17-10-8-16/h12-13,15H,6-11H2,1-5H3.
What are the key properties of N-tert-butyl-3-methyl-2-(1,4-thiazepan-4-yl)butan-1-amine?
N-tert-butyl-3-methyl-2-(1,4-thiazepan-4-yl)butan-1-amine has a molecular weight of 258.47 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-methyl-2-(1,4-thiazepan-4-yl)butan-1-amine is sourced from PubChem (CID 55137894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).