[2-[(3-methoxy-3-methylbutoxy)methyl]furan-3-yl]methanamine

C12H21NO3 — CID 106667874

IUPAC[2-[(3-methoxy-3-methylbutoxy)methyl]furan-3-yl]methanamine
SMILESCOC(C)(C)CCOCc1occc1CN
InChIInChI=1S/C12H21NO3/c1-12(2,14-3)5-7-15-9-11-10(8-13)4-6-16-11/h4,6H,5,7-9,13H2,1-3H3
InChIKeyVXZMVQSPKWNLKA-UHFFFAOYSA-N
MW227.30 g/mol
LogP2.07
Rot. Bonds7

About [2-[(3-methoxy-3-methylbutoxy)methyl]furan-3-yl]methanamine

[2-[(3-methoxy-3-methylbutoxy)methyl]furan-3-yl]methanamine (PubChem CID 106667874) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is [2-[(3-methoxy-3-methylbutoxy)methyl]furan-3-yl]methanamine.

Molecular Properties

Compound Name[2-[(3-methoxy-3-methylbutoxy)methyl]furan-3-yl]methanamine
PubChem CID106667874
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name[2-[(3-methoxy-3-methylbutoxy)methyl]furan-3-yl]methanamine
SMILESCOC(C)(C)CCOCc1occc1CN
InChIInChI=1S/C12H21NO3/c1-12(2,14-3)5-7-15-9-11-10(8-13)4-6-16-11/h4,6H,5,7-9,13H2,1-3H3
InChIKeyVXZMVQSPKWNLKA-UHFFFAOYSA-N
XLogP2.07
TPSA57.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-methoxy-3-methylbutoxy)methyl]furan-3-yl]methanamine?
The IUPAC name of [2-[(3-methoxy-3-methylbutoxy)methyl]furan-3-yl]methanamine (CID 106667874) is [2-[(3-methoxy-3-methylbutoxy)methyl]furan-3-yl]methanamine.
What is the SMILES notation for [2-[(3-methoxy-3-methylbutoxy)methyl]furan-3-yl]methanamine?
The canonical SMILES for [2-[(3-methoxy-3-methylbutoxy)methyl]furan-3-yl]methanamine is COC(C)(C)CCOCc1occc1CN.
What is the InChIKey of [2-[(3-methoxy-3-methylbutoxy)methyl]furan-3-yl]methanamine?
The InChIKey is VXZMVQSPKWNLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-12(2,14-3)5-7-15-9-11-10(8-13)4-6-16-11/h4,6H,5,7-9,13H2,1-3H3.
What are the key properties of [2-[(3-methoxy-3-methylbutoxy)methyl]furan-3-yl]methanamine?
[2-[(3-methoxy-3-methylbutoxy)methyl]furan-3-yl]methanamine has a molecular weight of 227.30 g/mol, XLogP of 2.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-methoxy-3-methylbutoxy)methyl]furan-3-yl]methanamine is sourced from PubChem (CID 106667874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).