(3S)-2-methyl-N-(methylamino)pentan-3-amine oxide

C7H18N2O — CID 163884989

IUPAC(3S)-2-methyl-N-(methylamino)pentan-3-amine oxide
SMILESCC[C@@H](C(C)C)[NH+]([O-])NC
InChIInChI=1S/C7H18N2O/c1-5-7(6(2)3)9(10)8-4/h6-9H,5H2,1-4H3/t7-/m0/s1
InChIKeyPWOLWRXBBXDOFE-ZETCQYMHSA-N
MW146.23 g/mol
LogP-0.06
Rot. Bonds4

About (3S)-2-methyl-N-(methylamino)pentan-3-amine oxide

(3S)-2-methyl-N-(methylamino)pentan-3-amine oxide (PubChem CID 163884989) has the molecular formula C7H18N2O and a molecular weight of 146.23 g/mol. Its IUPAC name is (3S)-2-methyl-N-(methylamino)pentan-3-amine oxide.

Molecular Properties

Compound Name(3S)-2-methyl-N-(methylamino)pentan-3-amine oxide
PubChem CID163884989
Molecular FormulaC7H18N2O
Molecular Weight146.23 g/mol
Exact Mass146.14
IUPAC Name(3S)-2-methyl-N-(methylamino)pentan-3-amine oxide
SMILESCC[C@@H](C(C)C)[NH+]([O-])NC
InChIInChI=1S/C7H18N2O/c1-5-7(6(2)3)9(10)8-4/h6-9H,5H2,1-4H3/t7-/m0/s1
InChIKeyPWOLWRXBBXDOFE-ZETCQYMHSA-N
XLogP-0.06
TPSA39.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.23
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[methylamino(oxido)azaniumyl]amino]ethane
CID 163729711
butane;ethane;N-methylbutan-2-amine
CID 145323571
N-(methylamino)propan-1-amine oxide
CID 163685816
N-hydroxybutan-2-amine oxide;manganese
CID 163957457
2-methylbutane
CID 158117812
2-methylbutane
CID 159175971
3-ethyl-N,2,4-trimethylpentan-1-amine
CID 123681641
trilithium;tris(butan-2-olate)
CID 162372928
(3S)-N-[methyl(oxido)azaniumyl]oxyhexan-3-amine oxide
CID 163952866
1-ethyliodanuidyl-N-methylethanamine
CID 153046421
(2S)-1-chloro-N-methylpropan-2-amine;hydrochloride
CID 13134796
N-methylhept-4-en-2-amine
CID 123748755

Frequently Asked Questions

What is the IUPAC name of (3S)-2-methyl-N-(methylamino)pentan-3-amine oxide?
The IUPAC name of (3S)-2-methyl-N-(methylamino)pentan-3-amine oxide (CID 163884989) is (3S)-2-methyl-N-(methylamino)pentan-3-amine oxide.
What is the SMILES notation for (3S)-2-methyl-N-(methylamino)pentan-3-amine oxide?
The canonical SMILES for (3S)-2-methyl-N-(methylamino)pentan-3-amine oxide is CC[C@@H](C(C)C)[NH+]([O-])NC.
What is the InChIKey of (3S)-2-methyl-N-(methylamino)pentan-3-amine oxide?
The InChIKey is PWOLWRXBBXDOFE-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H18N2O/c1-5-7(6(2)3)9(10)8-4/h6-9H,5H2,1-4H3/t7-/m0/s1.
What are the key properties of (3S)-2-methyl-N-(methylamino)pentan-3-amine oxide?
(3S)-2-methyl-N-(methylamino)pentan-3-amine oxide has a molecular weight of 146.23 g/mol, XLogP of -0.06, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-methyl-N-(methylamino)pentan-3-amine oxide is sourced from PubChem (CID 163884989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).