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

C14H30N2O — CID 81019480

IUPAC2-methyl-N-(2-methylpropyl)-3-(1,4-oxazepan-4-yl)butan-1-amine
SMILESCC(C)CNCC(C)C(C)N1CCCOCC1
InChIInChI=1S/C14H30N2O/c1-12(2)10-15-11-13(3)14(4)16-6-5-8-17-9-7-16/h12-15H,5-11H2,1-4H3
InChIKeyAJTBDIUUBYRALQ-UHFFFAOYSA-N
MW242.41 g/mol
LogP1.98
Rot. Bonds6

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

2-methyl-N-(2-methylpropyl)-3-(1,4-oxazepan-4-yl)butan-1-amine (PubChem CID 81019480) has the molecular formula C14H30N2O and a molecular weight of 242.41 g/mol. Its IUPAC name is 2-methyl-N-(2-methylpropyl)-3-(1,4-oxazepan-4-yl)butan-1-amine.

Molecular Properties

Compound Name2-methyl-N-(2-methylpropyl)-3-(1,4-oxazepan-4-yl)butan-1-amine
PubChem CID81019480
Molecular FormulaC14H30N2O
Molecular Weight242.41 g/mol
Exact Mass242.24
IUPAC Name2-methyl-N-(2-methylpropyl)-3-(1,4-oxazepan-4-yl)butan-1-amine
SMILESCC(C)CNCC(C)C(C)N1CCCOCC1
InChIInChI=1S/C14H30N2O/c1-12(2)10-15-11-13(3)14(4)16-6-5-8-17-9-7-16/h12-15H,5-11H2,1-4H3
InChIKeyAJTBDIUUBYRALQ-UHFFFAOYSA-N
XLogP1.98
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.41
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(2-methylpropyl)-3-(1,4-oxazepan-4-yl)butan-1-amine?
The IUPAC name of 2-methyl-N-(2-methylpropyl)-3-(1,4-oxazepan-4-yl)butan-1-amine (CID 81019480) is 2-methyl-N-(2-methylpropyl)-3-(1,4-oxazepan-4-yl)butan-1-amine.
What is the SMILES notation for 2-methyl-N-(2-methylpropyl)-3-(1,4-oxazepan-4-yl)butan-1-amine?
The canonical SMILES for 2-methyl-N-(2-methylpropyl)-3-(1,4-oxazepan-4-yl)butan-1-amine is CC(C)CNCC(C)C(C)N1CCCOCC1.
What is the InChIKey of 2-methyl-N-(2-methylpropyl)-3-(1,4-oxazepan-4-yl)butan-1-amine?
The InChIKey is AJTBDIUUBYRALQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30N2O/c1-12(2)10-15-11-13(3)14(4)16-6-5-8-17-9-7-16/h12-15H,5-11H2,1-4H3.
What are the key properties of 2-methyl-N-(2-methylpropyl)-3-(1,4-oxazepan-4-yl)butan-1-amine?
2-methyl-N-(2-methylpropyl)-3-(1,4-oxazepan-4-yl)butan-1-amine has a molecular weight of 242.41 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(2-methylpropyl)-3-(1,4-oxazepan-4-yl)butan-1-amine is sourced from PubChem (CID 81019480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).