N-[[5-(octadecoxymethyl)furan-2-yl]methyl]-1-phenylmethanamine

C31H51NO2 — CID 130327903

IUPACN-[[5-(octadecoxymethyl)furan-2-yl]methyl]-1-phenylmethanamine
SMILESCCCCCCCCCCCCCCCCCCOCc1ccc(CNCc2ccccc2)o1
InChIInChI=1S/C31H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-33-28-31-24-23-30(34-31)27-32-26-29-21-18-17-19-22-29/h17-19,21-24,32H,2-16,20,25-28H2,1H3
InChIKeyJTGKJRPIEPBDHV-UHFFFAOYSA-N
MW469.75 g/mol
LogP9.35
Rot. Bonds23

About N-[[5-(octadecoxymethyl)furan-2-yl]methyl]-1-phenylmethanamine

N-[[5-(octadecoxymethyl)furan-2-yl]methyl]-1-phenylmethanamine (PubChem CID 130327903) has the molecular formula C31H51NO2 and a molecular weight of 469.75 g/mol. Its IUPAC name is N-[[5-(octadecoxymethyl)furan-2-yl]methyl]-1-phenylmethanamine.

Molecular Properties

Compound NameN-[[5-(octadecoxymethyl)furan-2-yl]methyl]-1-phenylmethanamine
PubChem CID130327903
Molecular FormulaC31H51NO2
Molecular Weight469.75 g/mol
Exact Mass469.39
IUPAC NameN-[[5-(octadecoxymethyl)furan-2-yl]methyl]-1-phenylmethanamine
SMILESCCCCCCCCCCCCCCCCCCOCc1ccc(CNCc2ccccc2)o1
InChIInChI=1S/C31H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-33-28-31-24-23-30(34-31)27-32-26-29-21-18-17-19-22-29/h17-19,21-24,32H,2-16,20,25-28H2,1H3
InChIKeyJTGKJRPIEPBDHV-UHFFFAOYSA-N
XLogP9.35
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds23
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.75
LogP ≤ 59.35
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

2-methyl-N-[[5-(pentoxymethyl)furan-2-yl]methyl]propan-1-amine
CID 62449718
N-[[5-(hexoxymethyl)furan-2-yl]methyl]-2-methylpropan-2-amine
CID 62457603
5-(tetradecoxymethyl)furan-2-carboxylic acid
CID 22152429
N-[(5-ethylfuran-2-yl)methyl]-1-phenylmethanamine
CID 62344690
azane;hexoxymethylbenzene
CID 174805489
2-methyl-5-(octoxymethyl)furan
CID 21314380
2-hexadecoxyethoxymethylbenzene
CID 19965709
2-(2-heptoxyethoxy)ethoxymethylbenzene
CID 123339460
2-dodecoxyethoxymethylbenzene
CID 12857482
5-(2-hexoxyethoxy)pentoxymethylbenzene
CID 160938924
2-[[5-(decoxymethyl)furan-2-yl]methyl]propanedioic acid
CID 168891155
[5-(hexoxymethyl)furan-2-yl]methyl-trimethylazanium iodide
CID 118173209

Frequently Asked Questions

What is the IUPAC name of N-[[5-(octadecoxymethyl)furan-2-yl]methyl]-1-phenylmethanamine?
The IUPAC name of N-[[5-(octadecoxymethyl)furan-2-yl]methyl]-1-phenylmethanamine (CID 130327903) is N-[[5-(octadecoxymethyl)furan-2-yl]methyl]-1-phenylmethanamine.
What is the SMILES notation for N-[[5-(octadecoxymethyl)furan-2-yl]methyl]-1-phenylmethanamine?
The canonical SMILES for N-[[5-(octadecoxymethyl)furan-2-yl]methyl]-1-phenylmethanamine is CCCCCCCCCCCCCCCCCCOCc1ccc(CNCc2ccccc2)o1.
What is the InChIKey of N-[[5-(octadecoxymethyl)furan-2-yl]methyl]-1-phenylmethanamine?
The InChIKey is JTGKJRPIEPBDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H51NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-25-33-28-31-24-23-30(34-31)27-32-26-29-21-18-17-19-22-29/h17-19,21-24,32H,2-16,20,25-28H2,1H3.
What are the key properties of N-[[5-(octadecoxymethyl)furan-2-yl]methyl]-1-phenylmethanamine?
N-[[5-(octadecoxymethyl)furan-2-yl]methyl]-1-phenylmethanamine has a molecular weight of 469.75 g/mol, XLogP of 9.35, 23 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(octadecoxymethyl)furan-2-yl]methyl]-1-phenylmethanamine is sourced from PubChem (CID 130327903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).