(2S)-2-[[(3R)-oxan-3-yl]methyl]butan-1-amine

C10H21NO — CID 58330036

IUPAC(2S)-2-[[(3R)-oxan-3-yl]methyl]butan-1-amine
SMILESCCC(CN)C[C@H]1CCCOC1
InChIInChI=1S/C10H21NO/c1-2-9(7-11)6-10-4-3-5-12-8-10/h9-10H,2-8,11H2,1H3/t9?,10-/m1/s1
InChIKeyXUMLZOAOJUQZJH-QVDQXJPCSA-N
MW171.28 g/mol
LogP1.79
Rot. Bonds4

About (2S)-2-[[(3R)-oxan-3-yl]methyl]butan-1-amine

(2S)-2-[[(3R)-oxan-3-yl]methyl]butan-1-amine (PubChem CID 58330036) has the molecular formula C10H21NO and a molecular weight of 171.28 g/mol. Its IUPAC name is (2S)-2-[[(3R)-oxan-3-yl]methyl]butan-1-amine.

Molecular Properties

Compound Name(2S)-2-[[(3R)-oxan-3-yl]methyl]butan-1-amine
PubChem CID58330036
Molecular FormulaC10H21NO
Molecular Weight171.28 g/mol
Exact Mass171.16
IUPAC Name(2S)-2-[[(3R)-oxan-3-yl]methyl]butan-1-amine
SMILESCCC(CN)C[C@H]1CCCOC1
InChIInChI=1S/C10H21NO/c1-2-9(7-11)6-10-4-3-5-12-8-10/h9-10H,2-8,11H2,1H3/t9?,10-/m1/s1
InChIKeyXUMLZOAOJUQZJH-QVDQXJPCSA-N
XLogP1.79
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.28
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3R)-oxan-3-yl]methyl]butan-1-amine?
The IUPAC name of (2S)-2-[[(3R)-oxan-3-yl]methyl]butan-1-amine (CID 58330036) is (2S)-2-[[(3R)-oxan-3-yl]methyl]butan-1-amine.
What is the SMILES notation for (2S)-2-[[(3R)-oxan-3-yl]methyl]butan-1-amine?
The canonical SMILES for (2S)-2-[[(3R)-oxan-3-yl]methyl]butan-1-amine is CCC(CN)C[C@H]1CCCOC1.
What is the InChIKey of (2S)-2-[[(3R)-oxan-3-yl]methyl]butan-1-amine?
The InChIKey is XUMLZOAOJUQZJH-QVDQXJPCSA-N. The full InChI is InChI=1S/C10H21NO/c1-2-9(7-11)6-10-4-3-5-12-8-10/h9-10H,2-8,11H2,1H3/t9?,10-/m1/s1.
What are the key properties of (2S)-2-[[(3R)-oxan-3-yl]methyl]butan-1-amine?
(2S)-2-[[(3R)-oxan-3-yl]methyl]butan-1-amine has a molecular weight of 171.28 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3R)-oxan-3-yl]methyl]butan-1-amine is sourced from PubChem (CID 58330036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).