1-(4,5-dimethylfuran-2-yl)-N-propylheptan-1-amine

C16H29NO — CID 114249134

IUPAC1-(4,5-dimethylfuran-2-yl)-N-propylheptan-1-amine
SMILESCCCCCCC(NCCC)c1cc(C)c(C)o1
InChIInChI=1S/C16H29NO/c1-5-7-8-9-10-15(17-11-6-2)16-12-13(3)14(4)18-16/h12,15,17H,5-11H2,1-4H3
InChIKeyNNQYXVUVSAUTMB-UHFFFAOYSA-N
MW251.41 g/mol
LogP4.91
Rot. Bonds9

About 1-(4,5-dimethylfuran-2-yl)-N-propylheptan-1-amine

1-(4,5-dimethylfuran-2-yl)-N-propylheptan-1-amine (PubChem CID 114249134) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is 1-(4,5-dimethylfuran-2-yl)-N-propylheptan-1-amine.

Molecular Properties

Compound Name1-(4,5-dimethylfuran-2-yl)-N-propylheptan-1-amine
PubChem CID114249134
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC Name1-(4,5-dimethylfuran-2-yl)-N-propylheptan-1-amine
SMILESCCCCCCC(NCCC)c1cc(C)c(C)o1
InChIInChI=1S/C16H29NO/c1-5-7-8-9-10-15(17-11-6-2)16-12-13(3)14(4)18-16/h12,15,17H,5-11H2,1-4H3
InChIKeyNNQYXVUVSAUTMB-UHFFFAOYSA-N
XLogP4.91
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-propyl-1-(2,4,5-trimethylfuran-3-yl)nonan-1-amine
CID 115835826
1-(3,5-dimethylphenyl)-N-propyloctan-1-amine
CID 115796817
1-(4-chloro-3-methylphenyl)-N-propylheptan-1-amine
CID 115833499
1-(4-fluoro-2-methylphenyl)-N-propyloctan-1-amine
CID 81276836
1-(3-methoxy-4-methylphenyl)-N-propyloctan-1-amine
CID 115832136
1-(3-fluoro-4-methylphenyl)-N-propylhexan-1-amine
CID 63413658
1-(5-fluoro-2-methylphenyl)-N-propylhexan-1-amine
CID 63416508
N-propyl-1-(2,4,5-trifluorophenyl)octan-1-amine
CID 103303022
1-(3-chlorophenyl)-N-propylheptan-1-amine
CID 63412076
1-(3-bromophenyl)-N-propyldecan-1-amine
CID 63413098
1-(2-fluoro-3-methylphenyl)-N-propyloctan-1-amine
CID 115832334
1-(4-methyl-2-pyridinyl)-N-propyldecan-1-amine
CID 63840406

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethylfuran-2-yl)-N-propylheptan-1-amine?
The IUPAC name of 1-(4,5-dimethylfuran-2-yl)-N-propylheptan-1-amine (CID 114249134) is 1-(4,5-dimethylfuran-2-yl)-N-propylheptan-1-amine.
What is the SMILES notation for 1-(4,5-dimethylfuran-2-yl)-N-propylheptan-1-amine?
The canonical SMILES for 1-(4,5-dimethylfuran-2-yl)-N-propylheptan-1-amine is CCCCCCC(NCCC)c1cc(C)c(C)o1.
What is the InChIKey of 1-(4,5-dimethylfuran-2-yl)-N-propylheptan-1-amine?
The InChIKey is NNQYXVUVSAUTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO/c1-5-7-8-9-10-15(17-11-6-2)16-12-13(3)14(4)18-16/h12,15,17H,5-11H2,1-4H3.
What are the key properties of 1-(4,5-dimethylfuran-2-yl)-N-propylheptan-1-amine?
1-(4,5-dimethylfuran-2-yl)-N-propylheptan-1-amine has a molecular weight of 251.41 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethylfuran-2-yl)-N-propylheptan-1-amine is sourced from PubChem (CID 114249134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).