1-[[5-(hydroxymethyl)furan-2-yl]methylamino]-4-methylpentan-3-ol

C12H21NO3 — CID 111468109

IUPAC1-[[5-(hydroxymethyl)furan-2-yl]methylamino]-4-methylpentan-3-ol
SMILESCC(C)C(O)CCNCc1ccc(CO)o1
InChIInChI=1S/C12H21NO3/c1-9(2)12(15)5-6-13-7-10-3-4-11(8-14)16-10/h3-4,9,12-15H,5-8H2,1-2H3
InChIKeySFNQFQXZDMQXPO-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.27
Rot. Bonds7

About 1-[[5-(hydroxymethyl)furan-2-yl]methylamino]-4-methylpentan-3-ol

1-[[5-(hydroxymethyl)furan-2-yl]methylamino]-4-methylpentan-3-ol (PubChem CID 111468109) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is 1-[[5-(hydroxymethyl)furan-2-yl]methylamino]-4-methylpentan-3-ol.

Molecular Properties

Compound Name1-[[5-(hydroxymethyl)furan-2-yl]methylamino]-4-methylpentan-3-ol
PubChem CID111468109
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name1-[[5-(hydroxymethyl)furan-2-yl]methylamino]-4-methylpentan-3-ol
SMILESCC(C)C(O)CCNCc1ccc(CO)o1
InChIInChI=1S/C12H21NO3/c1-9(2)12(15)5-6-13-7-10-3-4-11(8-14)16-10/h3-4,9,12-15H,5-8H2,1-2H3
InChIKeySFNQFQXZDMQXPO-UHFFFAOYSA-N
XLogP1.27
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[[5-(hydroxymethyl)furan-2-yl]methylamino]pentan-2-ol
CID 107267638
5-[[(3-hydroxy-4-methylpentyl)amino]methyl]furan-2-carbonitrile
CID 115654714
3-ethyl-1-[[5-(hydroxymethyl)furan-2-yl]methylamino]pentan-2-ol
CID 103699386
[5-[(3-methoxypropylamino)methyl]furan-2-yl]methanol
CID 64577829
[5-[(2-methylsulfinylethylamino)methyl]furan-2-yl]methanol
CID 115654111
2-methyl-5-[[5-(methylsulfanylmethyl)furan-2-yl]methylamino]pentan-1-ol
CID 103859574
[5-[[2-(2-methoxyethoxy)ethylamino]methyl]furan-2-yl]methanol
CID 64593159
1-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2,3-dimethylbutan-2-ol
CID 111466769
4-methyl-1-[(3-methylfuran-2-yl)methylamino]pentan-3-ol
CID 111468077
1-[[5-(hydroxymethyl)furan-2-yl]methylamino]-4,4-dimethylpentan-2-ol
CID 103699609
2-[[5-(hydroxymethyl)furan-2-yl]methylamino]-N,N-dimethylethanesulfonamide
CID 114175071
N-tert-butyl-3-[[5-(hydroxymethyl)furan-2-yl]methylamino]propanamide
CID 112695091

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(hydroxymethyl)furan-2-yl]methylamino]-4-methylpentan-3-ol?
The IUPAC name of 1-[[5-(hydroxymethyl)furan-2-yl]methylamino]-4-methylpentan-3-ol (CID 111468109) is 1-[[5-(hydroxymethyl)furan-2-yl]methylamino]-4-methylpentan-3-ol.
What is the SMILES notation for 1-[[5-(hydroxymethyl)furan-2-yl]methylamino]-4-methylpentan-3-ol?
The canonical SMILES for 1-[[5-(hydroxymethyl)furan-2-yl]methylamino]-4-methylpentan-3-ol is CC(C)C(O)CCNCc1ccc(CO)o1.
What is the InChIKey of 1-[[5-(hydroxymethyl)furan-2-yl]methylamino]-4-methylpentan-3-ol?
The InChIKey is SFNQFQXZDMQXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-9(2)12(15)5-6-13-7-10-3-4-11(8-14)16-10/h3-4,9,12-15H,5-8H2,1-2H3.
What are the key properties of 1-[[5-(hydroxymethyl)furan-2-yl]methylamino]-4-methylpentan-3-ol?
1-[[5-(hydroxymethyl)furan-2-yl]methylamino]-4-methylpentan-3-ol has a molecular weight of 227.30 g/mol, XLogP of 1.27, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(hydroxymethyl)furan-2-yl]methylamino]-4-methylpentan-3-ol is sourced from PubChem (CID 111468109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).