(2S)-1-methoxy-4-methylpentane-1,2-diamine

C7H18N2O — CID 166706946

IUPAC(2S)-1-methoxy-4-methylpentane-1,2-diamine
SMILESCOC(N)[C@@H](N)CC(C)C
InChIInChI=1S/C7H18N2O/c1-5(2)4-6(8)7(9)10-3/h5-7H,4,8-9H2,1-3H3/t6-,7?/m0/s1
InChIKeyJURZLVDXEFXQOD-PKPIPKONSA-N
MW146.23 g/mol
LogP0.29
Rot. Bonds4

About (2S)-1-methoxy-4-methylpentane-1,2-diamine

(2S)-1-methoxy-4-methylpentane-1,2-diamine (PubChem CID 166706946) has the molecular formula C7H18N2O and a molecular weight of 146.23 g/mol. Its IUPAC name is (2S)-1-methoxy-4-methylpentane-1,2-diamine.

Molecular Properties

Compound Name(2S)-1-methoxy-4-methylpentane-1,2-diamine
PubChem CID166706946
Molecular FormulaC7H18N2O
Molecular Weight146.23 g/mol
Exact Mass146.14
IUPAC Name(2S)-1-methoxy-4-methylpentane-1,2-diamine
SMILESCOC(N)[C@@H](N)CC(C)C
InChIInChI=1S/C7H18N2O/c1-5(2)4-6(8)7(9)10-3/h5-7H,4,8-9H2,1-3H3/t6-,7?/m0/s1
InChIKeyJURZLVDXEFXQOD-PKPIPKONSA-N
XLogP0.29
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.23
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-methoxy-4-methylpentane-1,2-diamine?
The IUPAC name of (2S)-1-methoxy-4-methylpentane-1,2-diamine (CID 166706946) is (2S)-1-methoxy-4-methylpentane-1,2-diamine.
What is the SMILES notation for (2S)-1-methoxy-4-methylpentane-1,2-diamine?
The canonical SMILES for (2S)-1-methoxy-4-methylpentane-1,2-diamine is COC(N)[C@@H](N)CC(C)C.
What is the InChIKey of (2S)-1-methoxy-4-methylpentane-1,2-diamine?
The InChIKey is JURZLVDXEFXQOD-PKPIPKONSA-N. The full InChI is InChI=1S/C7H18N2O/c1-5(2)4-6(8)7(9)10-3/h5-7H,4,8-9H2,1-3H3/t6-,7?/m0/s1.
What are the key properties of (2S)-1-methoxy-4-methylpentane-1,2-diamine?
(2S)-1-methoxy-4-methylpentane-1,2-diamine has a molecular weight of 146.23 g/mol, XLogP of 0.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-methoxy-4-methylpentane-1,2-diamine is sourced from PubChem (CID 166706946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).