1-[1-(4-amino-1-propan-2-ylpyrrolidin-3-yl)oxypropan-2-yl]azepan-3-amine

C16H34N4O — CID 147864866

IUPAC1-[1-(4-amino-1-propan-2-ylpyrrolidin-3-yl)oxypropan-2-yl]azepan-3-amine
SMILESCC(C)N1CC(N)C(OCC(C)N2CCCCC(N)C2)C1
InChIInChI=1S/C16H34N4O/c1-12(2)20-9-15(18)16(10-20)21-11-13(3)19-7-5-4-6-14(17)8-19/h12-16H,4-11,17-18H2,1-3H3
InChIKeyHXLHSZHXTWFYIB-UHFFFAOYSA-N
MW298.47 g/mol
LogP0.62
Rot. Bonds5

About 1-[1-(4-amino-1-propan-2-ylpyrrolidin-3-yl)oxypropan-2-yl]azepan-3-amine

1-[1-(4-amino-1-propan-2-ylpyrrolidin-3-yl)oxypropan-2-yl]azepan-3-amine (PubChem CID 147864866) has the molecular formula C16H34N4O and a molecular weight of 298.47 g/mol. Its IUPAC name is 1-[1-(4-amino-1-propan-2-ylpyrrolidin-3-yl)oxypropan-2-yl]azepan-3-amine.

Molecular Properties

Compound Name1-[1-(4-amino-1-propan-2-ylpyrrolidin-3-yl)oxypropan-2-yl]azepan-3-amine
PubChem CID147864866
Molecular FormulaC16H34N4O
Molecular Weight298.47 g/mol
Exact Mass298.27
IUPAC Name1-[1-(4-amino-1-propan-2-ylpyrrolidin-3-yl)oxypropan-2-yl]azepan-3-amine
SMILESCC(C)N1CC(N)C(OCC(C)N2CCCCC(N)C2)C1
InChIInChI=1S/C16H34N4O/c1-12(2)20-9-15(18)16(10-20)21-11-13(3)19-7-5-4-6-14(17)8-19/h12-16H,4-11,17-18H2,1-3H3
InChIKeyHXLHSZHXTWFYIB-UHFFFAOYSA-N
XLogP0.62
TPSA67.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.47
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-amino-1-propan-2-ylpyrrolidin-3-yl)oxypropan-2-yl]azepan-3-amine?
The IUPAC name of 1-[1-(4-amino-1-propan-2-ylpyrrolidin-3-yl)oxypropan-2-yl]azepan-3-amine (CID 147864866) is 1-[1-(4-amino-1-propan-2-ylpyrrolidin-3-yl)oxypropan-2-yl]azepan-3-amine.
What is the SMILES notation for 1-[1-(4-amino-1-propan-2-ylpyrrolidin-3-yl)oxypropan-2-yl]azepan-3-amine?
The canonical SMILES for 1-[1-(4-amino-1-propan-2-ylpyrrolidin-3-yl)oxypropan-2-yl]azepan-3-amine is CC(C)N1CC(N)C(OCC(C)N2CCCCC(N)C2)C1.
What is the InChIKey of 1-[1-(4-amino-1-propan-2-ylpyrrolidin-3-yl)oxypropan-2-yl]azepan-3-amine?
The InChIKey is HXLHSZHXTWFYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N4O/c1-12(2)20-9-15(18)16(10-20)21-11-13(3)19-7-5-4-6-14(17)8-19/h12-16H,4-11,17-18H2,1-3H3.
What are the key properties of 1-[1-(4-amino-1-propan-2-ylpyrrolidin-3-yl)oxypropan-2-yl]azepan-3-amine?
1-[1-(4-amino-1-propan-2-ylpyrrolidin-3-yl)oxypropan-2-yl]azepan-3-amine has a molecular weight of 298.47 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-amino-1-propan-2-ylpyrrolidin-3-yl)oxypropan-2-yl]azepan-3-amine is sourced from PubChem (CID 147864866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).