N-[[5-methyl-4-(3-methylbut-3-enoxymethyl)furan-2-yl]methyl]propan-1-amine

C15H25NO2 — CID 114470813

IUPACN-[[5-methyl-4-(3-methylbut-3-enoxymethyl)furan-2-yl]methyl]propan-1-amine
SMILESC=C(C)CCOCc1cc(CNCCC)oc1C
InChIInChI=1S/C15H25NO2/c1-5-7-16-10-15-9-14(13(4)18-15)11-17-8-6-12(2)3/h9,16H,2,5-8,10-11H2,1,3-4H3
InChIKeyPTPQKUWBDVKRQQ-UHFFFAOYSA-N
MW251.37 g/mol
LogP3.57
Rot. Bonds9

About N-[[5-methyl-4-(3-methylbut-3-enoxymethyl)furan-2-yl]methyl]propan-1-amine

N-[[5-methyl-4-(3-methylbut-3-enoxymethyl)furan-2-yl]methyl]propan-1-amine (PubChem CID 114470813) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is N-[[5-methyl-4-(3-methylbut-3-enoxymethyl)furan-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-methyl-4-(3-methylbut-3-enoxymethyl)furan-2-yl]methyl]propan-1-amine
PubChem CID114470813
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC NameN-[[5-methyl-4-(3-methylbut-3-enoxymethyl)furan-2-yl]methyl]propan-1-amine
SMILESC=C(C)CCOCc1cc(CNCCC)oc1C
InChIInChI=1S/C15H25NO2/c1-5-7-16-10-15-9-14(13(4)18-15)11-17-8-6-12(2)3/h9,16H,2,5-8,10-11H2,1,3-4H3
InChIKeyPTPQKUWBDVKRQQ-UHFFFAOYSA-N
XLogP3.57
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(2-ethoxyethoxymethyl)-5-methylfuran-2-yl]methyl]-2-methylpropan-1-amine
CID 55072922
N-[[4-(heptoxymethyl)-5-methylfuran-2-yl]methyl]-2-methylpropan-1-amine
CID 63490736
N-[[4-(cyclohexyloxymethyl)-5-methylfuran-2-yl]methyl]propan-1-amine
CID 62444819
N-[[5-methyl-4-[(2-methylphenoxy)methyl]furan-2-yl]methyl]propan-1-amine
CID 62453613
N-[[4-[[2-ethoxyethyl(methyl)amino]methyl]-5-methylfuran-2-yl]methyl]propan-1-amine
CID 81068367
N-[[4-[(2,3-dimethylphenoxy)methyl]-5-methylfuran-2-yl]methyl]propan-1-amine
CID 62453502
N-[[4-[[bis(prop-2-enyl)amino]methyl]-5-methylfuran-2-yl]methyl]propan-1-amine
CID 62438260
N-[[4-(butoxymethyl)-5-methylfuran-2-yl]methyl]-2-methylpropan-2-amine
CID 55077622
N-[[4-[(2-ethylcyclohexyl)oxymethyl]-5-methylfuran-2-yl]methyl]propan-1-amine
CID 62443965
N-[[4-[(2,3-dichlorophenoxy)methyl]-5-methylfuran-2-yl]methyl]propan-1-amine
CID 63490951
N-[[4-[(3-chloro-4-fluorophenoxy)methyl]-5-methylfuran-2-yl]methyl]propan-1-amine
CID 63877651
N-[[3,5-dimethyl-4-(3-methylbut-3-enoxy)phenyl]methyl]propan-1-amine
CID 114471398

Frequently Asked Questions

What is the IUPAC name of N-[[5-methyl-4-(3-methylbut-3-enoxymethyl)furan-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-methyl-4-(3-methylbut-3-enoxymethyl)furan-2-yl]methyl]propan-1-amine (CID 114470813) is N-[[5-methyl-4-(3-methylbut-3-enoxymethyl)furan-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-methyl-4-(3-methylbut-3-enoxymethyl)furan-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-methyl-4-(3-methylbut-3-enoxymethyl)furan-2-yl]methyl]propan-1-amine is C=C(C)CCOCc1cc(CNCCC)oc1C.
What is the InChIKey of N-[[5-methyl-4-(3-methylbut-3-enoxymethyl)furan-2-yl]methyl]propan-1-amine?
The InChIKey is PTPQKUWBDVKRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2/c1-5-7-16-10-15-9-14(13(4)18-15)11-17-8-6-12(2)3/h9,16H,2,5-8,10-11H2,1,3-4H3.
What are the key properties of N-[[5-methyl-4-(3-methylbut-3-enoxymethyl)furan-2-yl]methyl]propan-1-amine?
N-[[5-methyl-4-(3-methylbut-3-enoxymethyl)furan-2-yl]methyl]propan-1-amine has a molecular weight of 251.37 g/mol, XLogP of 3.57, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-methyl-4-(3-methylbut-3-enoxymethyl)furan-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 114470813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).