N-[[4-[(2,3-dimethylphenoxy)methyl]-5-methylfuran-2-yl]methyl]propan-1-amine

C18H25NO2 — CID 62453502

IUPACN-[[4-[(2,3-dimethylphenoxy)methyl]-5-methylfuran-2-yl]methyl]propan-1-amine
SMILESCCCNCc1cc(COc2cccc(C)c2C)c(C)o1
InChIInChI=1S/C18H25NO2/c1-5-9-19-11-17-10-16(15(4)21-17)12-20-18-8-6-7-13(2)14(18)3/h6-8,10,19H,5,9,11-12H2,1-4H3
InChIKeyNCYLAMRCBJAYHB-UHFFFAOYSA-N
MW287.40 g/mol
LogP4.28
Rot. Bonds7

About N-[[4-[(2,3-dimethylphenoxy)methyl]-5-methylfuran-2-yl]methyl]propan-1-amine

N-[[4-[(2,3-dimethylphenoxy)methyl]-5-methylfuran-2-yl]methyl]propan-1-amine (PubChem CID 62453502) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is N-[[4-[(2,3-dimethylphenoxy)methyl]-5-methylfuran-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-[(2,3-dimethylphenoxy)methyl]-5-methylfuran-2-yl]methyl]propan-1-amine
PubChem CID62453502
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC NameN-[[4-[(2,3-dimethylphenoxy)methyl]-5-methylfuran-2-yl]methyl]propan-1-amine
SMILESCCCNCc1cc(COc2cccc(C)c2C)c(C)o1
InChIInChI=1S/C18H25NO2/c1-5-9-19-11-17-10-16(15(4)21-17)12-20-18-8-6-7-13(2)14(18)3/h6-8,10,19H,5,9,11-12H2,1-4H3
InChIKeyNCYLAMRCBJAYHB-UHFFFAOYSA-N
XLogP4.28
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[5-[(2,3-dimethylphenoxy)methyl]-2-methylfuran-3-yl]methyl]propan-1-amine
CID 62454363
N-[[5-methyl-4-[(2-methylphenoxy)methyl]furan-2-yl]methyl]propan-1-amine
CID 62453613
N-[[4-[(2,3-dichlorophenoxy)methyl]-5-methylfuran-2-yl]methyl]propan-1-amine
CID 63490951
N-[[5-[(2,3-difluorophenoxy)methyl]-2-methylfuran-3-yl]methyl]propan-1-amine
CID 63036291
N-[[5-[(5-fluoro-2-methylphenoxy)methyl]-2-methylfuran-3-yl]methyl]propan-1-amine
CID 102986614
N-[[5-[(2-chlorophenoxy)methyl]-2-methylfuran-3-yl]methyl]propan-1-amine
CID 62452838
N-[[4-[(2-fluorophenoxy)methyl]-5-methylfuran-2-yl]methyl]ethanamine
CID 62454234
N-[[6-[(2,3-dimethylphenoxy)methyl]-2-pyridinyl]methyl]propan-1-amine
CID 106907958
N-[[5-[(2,4-dimethylphenoxy)methyl]-2-methylfuran-3-yl]methyl]propan-1-amine
CID 62454511
N-[[5-[(2-methylphenoxy)methyl]furan-2-yl]methyl]propan-1-amine
CID 62452561
N-[[5-methyl-4-[(2-propan-2-ylphenoxy)methyl]furan-2-yl]methyl]ethanamine
CID 62459784
N-[[4-[(3-chloro-4-fluorophenoxy)methyl]-5-methylfuran-2-yl]methyl]propan-1-amine
CID 63877651

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2,3-dimethylphenoxy)methyl]-5-methylfuran-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[4-[(2,3-dimethylphenoxy)methyl]-5-methylfuran-2-yl]methyl]propan-1-amine (CID 62453502) is N-[[4-[(2,3-dimethylphenoxy)methyl]-5-methylfuran-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-[(2,3-dimethylphenoxy)methyl]-5-methylfuran-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-[(2,3-dimethylphenoxy)methyl]-5-methylfuran-2-yl]methyl]propan-1-amine is CCCNCc1cc(COc2cccc(C)c2C)c(C)o1.
What is the InChIKey of N-[[4-[(2,3-dimethylphenoxy)methyl]-5-methylfuran-2-yl]methyl]propan-1-amine?
The InChIKey is NCYLAMRCBJAYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-5-9-19-11-17-10-16(15(4)21-17)12-20-18-8-6-7-13(2)14(18)3/h6-8,10,19H,5,9,11-12H2,1-4H3.
What are the key properties of N-[[4-[(2,3-dimethylphenoxy)methyl]-5-methylfuran-2-yl]methyl]propan-1-amine?
N-[[4-[(2,3-dimethylphenoxy)methyl]-5-methylfuran-2-yl]methyl]propan-1-amine has a molecular weight of 287.40 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2,3-dimethylphenoxy)methyl]-5-methylfuran-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 62453502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).