1-methoxybutan-2-ol;2-(methoxymethyl)oxirane;N'-methylethane-1,2-diamine

C12H30N2O4 — CID 54246704

IUPAC1-methoxybutan-2-ol;2-(methoxymethyl)oxirane;N'-methylethane-1,2-diamine
SMILESCCC(O)COC.CNCCN.COCC1CO1
InChIInChI=1S/C5H12O2.C4H8O2.C3H10N2/c1-3-5(6)4-7-2;1-5-2-4-3-6-4;1-5-3-2-4/h5-6H,3-4H2,1-2H3;4H,2-3H2,1H3;5H,2-4H2,1H3
InChIKeyQTTNSRWUOXIUJM-UHFFFAOYSA-N
MW266.38 g/mol
LogP-0.40
Rot. Bonds7

About 1-methoxybutan-2-ol;2-(methoxymethyl)oxirane;N'-methylethane-1,2-diamine

1-methoxybutan-2-ol;2-(methoxymethyl)oxirane;N'-methylethane-1,2-diamine (PubChem CID 54246704) has the molecular formula C12H30N2O4 and a molecular weight of 266.38 g/mol. Its IUPAC name is 1-methoxybutan-2-ol;2-(methoxymethyl)oxirane;N'-methylethane-1,2-diamine.

Molecular Properties

Compound Name1-methoxybutan-2-ol;2-(methoxymethyl)oxirane;N'-methylethane-1,2-diamine
PubChem CID54246704
Molecular FormulaC12H30N2O4
Molecular Weight266.38 g/mol
Exact Mass266.22
IUPAC Name1-methoxybutan-2-ol;2-(methoxymethyl)oxirane;N'-methylethane-1,2-diamine
SMILESCCC(O)COC.CNCCN.COCC1CO1
InChIInChI=1S/C5H12O2.C4H8O2.C3H10N2/c1-3-5(6)4-7-2;1-5-2-4-3-6-4;1-5-3-2-4/h5-6H,3-4H2,1-2H3;4H,2-3H2,1H3;5H,2-4H2,1H3
InChIKeyQTTNSRWUOXIUJM-UHFFFAOYSA-N
XLogP-0.40
TPSA89.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

N'-(2-aminoethyl)ethane-1,2-diamine;1-butoxybutan-2-ol
CID 91346771

Frequently Asked Questions

What is the IUPAC name of 1-methoxybutan-2-ol;2-(methoxymethyl)oxirane;N'-methylethane-1,2-diamine?
The IUPAC name of 1-methoxybutan-2-ol;2-(methoxymethyl)oxirane;N'-methylethane-1,2-diamine (CID 54246704) is 1-methoxybutan-2-ol;2-(methoxymethyl)oxirane;N'-methylethane-1,2-diamine.
What is the SMILES notation for 1-methoxybutan-2-ol;2-(methoxymethyl)oxirane;N'-methylethane-1,2-diamine?
The canonical SMILES for 1-methoxybutan-2-ol;2-(methoxymethyl)oxirane;N'-methylethane-1,2-diamine is CCC(O)COC.CNCCN.COCC1CO1.
What is the InChIKey of 1-methoxybutan-2-ol;2-(methoxymethyl)oxirane;N'-methylethane-1,2-diamine?
The InChIKey is QTTNSRWUOXIUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O2.C4H8O2.C3H10N2/c1-3-5(6)4-7-2;1-5-2-4-3-6-4;1-5-3-2-4/h5-6H,3-4H2,1-2H3;4H,2-3H2,1H3;5H,2-4H2,1H3.
What are the key properties of 1-methoxybutan-2-ol;2-(methoxymethyl)oxirane;N'-methylethane-1,2-diamine?
1-methoxybutan-2-ol;2-(methoxymethyl)oxirane;N'-methylethane-1,2-diamine has a molecular weight of 266.38 g/mol, XLogP of -0.40, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxybutan-2-ol;2-(methoxymethyl)oxirane;N'-methylethane-1,2-diamine is sourced from PubChem (CID 54246704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).