N-[[2-[(3,3,5-trimethylcyclohexyl)oxymethyl]furan-3-yl]methyl]propan-1-amine

C18H31NO2 — CID 62455464

IUPACN-[[2-[(3,3,5-trimethylcyclohexyl)oxymethyl]furan-3-yl]methyl]propan-1-amine
SMILESCCCNCc1ccoc1COC1CC(C)CC(C)(C)C1
InChIInChI=1S/C18H31NO2/c1-5-7-19-12-15-6-8-20-17(15)13-21-16-9-14(2)10-18(3,4)11-16/h6,8,14,16,19H,5,7,9-13H2,1-4H3
InChIKeyALWAXXBVZXGCKX-UHFFFAOYSA-N
MW293.45 g/mol
LogP4.51
Rot. Bonds7

About N-[[2-[(3,3,5-trimethylcyclohexyl)oxymethyl]furan-3-yl]methyl]propan-1-amine

N-[[2-[(3,3,5-trimethylcyclohexyl)oxymethyl]furan-3-yl]methyl]propan-1-amine (PubChem CID 62455464) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is N-[[2-[(3,3,5-trimethylcyclohexyl)oxymethyl]furan-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-[(3,3,5-trimethylcyclohexyl)oxymethyl]furan-3-yl]methyl]propan-1-amine
PubChem CID62455464
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC NameN-[[2-[(3,3,5-trimethylcyclohexyl)oxymethyl]furan-3-yl]methyl]propan-1-amine
SMILESCCCNCc1ccoc1COC1CC(C)CC(C)(C)C1
InChIInChI=1S/C18H31NO2/c1-5-7-19-12-15-6-8-20-17(15)13-21-16-9-14(2)10-18(3,4)11-16/h6,8,14,16,19H,5,7,9-13H2,1-4H3
InChIKeyALWAXXBVZXGCKX-UHFFFAOYSA-N
XLogP4.51
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 54.51
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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Frequently Asked Questions

What is the IUPAC name of N-[[2-[(3,3,5-trimethylcyclohexyl)oxymethyl]furan-3-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-[(3,3,5-trimethylcyclohexyl)oxymethyl]furan-3-yl]methyl]propan-1-amine (CID 62455464) is N-[[2-[(3,3,5-trimethylcyclohexyl)oxymethyl]furan-3-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-[(3,3,5-trimethylcyclohexyl)oxymethyl]furan-3-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-[(3,3,5-trimethylcyclohexyl)oxymethyl]furan-3-yl]methyl]propan-1-amine is CCCNCc1ccoc1COC1CC(C)CC(C)(C)C1.
What is the InChIKey of N-[[2-[(3,3,5-trimethylcyclohexyl)oxymethyl]furan-3-yl]methyl]propan-1-amine?
The InChIKey is ALWAXXBVZXGCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO2/c1-5-7-19-12-15-6-8-20-17(15)13-21-16-9-14(2)10-18(3,4)11-16/h6,8,14,16,19H,5,7,9-13H2,1-4H3.
What are the key properties of N-[[2-[(3,3,5-trimethylcyclohexyl)oxymethyl]furan-3-yl]methyl]propan-1-amine?
N-[[2-[(3,3,5-trimethylcyclohexyl)oxymethyl]furan-3-yl]methyl]propan-1-amine has a molecular weight of 293.45 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(3,3,5-trimethylcyclohexyl)oxymethyl]furan-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 62455464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).