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

C13H28N2O — CID 62972860

IUPACN-(2-methylpropyl)-2-(1,4-oxazepan-4-yl)butan-1-amine
SMILESCCC(CNCC(C)C)N1CCCOCC1
InChIInChI=1S/C13H28N2O/c1-4-13(11-14-10-12(2)3)15-6-5-8-16-9-7-15/h12-14H,4-11H2,1-3H3
InChIKeyOQWMRGHGQDAUQQ-UHFFFAOYSA-N
MW228.38 g/mol
LogP1.73
Rot. Bonds6

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

N-(2-methylpropyl)-2-(1,4-oxazepan-4-yl)butan-1-amine (PubChem CID 62972860) has the molecular formula C13H28N2O and a molecular weight of 228.38 g/mol. Its IUPAC name is N-(2-methylpropyl)-2-(1,4-oxazepan-4-yl)butan-1-amine.

Molecular Properties

Compound NameN-(2-methylpropyl)-2-(1,4-oxazepan-4-yl)butan-1-amine
PubChem CID62972860
Molecular FormulaC13H28N2O
Molecular Weight228.38 g/mol
Exact Mass228.22
IUPAC NameN-(2-methylpropyl)-2-(1,4-oxazepan-4-yl)butan-1-amine
SMILESCCC(CNCC(C)C)N1CCCOCC1
InChIInChI=1S/C13H28N2O/c1-4-13(11-14-10-12(2)3)15-6-5-8-16-9-7-15/h12-14H,4-11H2,1-3H3
InChIKeyOQWMRGHGQDAUQQ-UHFFFAOYSA-N
XLogP1.73
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylpropyl)-2-(1,4-oxazepan-4-yl)butan-1-amine?
The IUPAC name of N-(2-methylpropyl)-2-(1,4-oxazepan-4-yl)butan-1-amine (CID 62972860) is N-(2-methylpropyl)-2-(1,4-oxazepan-4-yl)butan-1-amine.
What is the SMILES notation for N-(2-methylpropyl)-2-(1,4-oxazepan-4-yl)butan-1-amine?
The canonical SMILES for N-(2-methylpropyl)-2-(1,4-oxazepan-4-yl)butan-1-amine is CCC(CNCC(C)C)N1CCCOCC1.
What is the InChIKey of N-(2-methylpropyl)-2-(1,4-oxazepan-4-yl)butan-1-amine?
The InChIKey is OQWMRGHGQDAUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O/c1-4-13(11-14-10-12(2)3)15-6-5-8-16-9-7-15/h12-14H,4-11H2,1-3H3.
What are the key properties of N-(2-methylpropyl)-2-(1,4-oxazepan-4-yl)butan-1-amine?
N-(2-methylpropyl)-2-(1,4-oxazepan-4-yl)butan-1-amine has a molecular weight of 228.38 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylpropyl)-2-(1,4-oxazepan-4-yl)butan-1-amine is sourced from PubChem (CID 62972860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).