N-[[(1E)-cycloocten-1-yl]-(5-methylfuran-2-yl)methyl]propan-1-amine

C17H27NO — CID 106656418

IUPACN-[[(1E)-cycloocten-1-yl]-(5-methylfuran-2-yl)methyl]propan-1-amine
SMILESCCCNC(/C1=C/CCCCCC1)c1ccc(C)o1
InChIInChI=1S/C17H27NO/c1-3-13-18-17(16-12-11-14(2)19-16)15-9-7-5-4-6-8-10-15/h9,11-12,17-18H,3-8,10,13H2,1-2H3/b15-9+
InChIKeyDIHJQBGQEKLXQM-OQLLNIDSSA-N
MW261.41 g/mol
LogP4.91
Rot. Bonds5

About N-[[(1E)-cycloocten-1-yl]-(5-methylfuran-2-yl)methyl]propan-1-amine

N-[[(1E)-cycloocten-1-yl]-(5-methylfuran-2-yl)methyl]propan-1-amine (PubChem CID 106656418) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is N-[[(1E)-cycloocten-1-yl]-(5-methylfuran-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[(1E)-cycloocten-1-yl]-(5-methylfuran-2-yl)methyl]propan-1-amine
PubChem CID106656418
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC NameN-[[(1E)-cycloocten-1-yl]-(5-methylfuran-2-yl)methyl]propan-1-amine
SMILESCCCNC(/C1=C/CCCCCC1)c1ccc(C)o1
InChIInChI=1S/C17H27NO/c1-3-13-18-17(16-12-11-14(2)19-16)15-9-7-5-4-6-8-10-15/h9,11-12,17-18H,3-8,10,13H2,1-2H3/b15-9+
InChIKeyDIHJQBGQEKLXQM-OQLLNIDSSA-N
XLogP4.91
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[(1E)-cycloocten-1-yl]-(2-methylfuran-3-yl)methyl]propan-1-amine
CID 106654391
N-[cyclohepten-1-yl(furan-3-yl)methyl]propan-1-amine
CID 62080388
N-[(3-bromo-2-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
CID 106656754
N-[(4-chlorophenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
CID 106652441
N-[cyclohepten-1-yl-(6-methyl-2-pyridinyl)methyl]propan-1-amine
CID 106652963
N-[cyclohepten-1-yl(thiophen-2-yl)methyl]propan-1-amine
CID 62080201
N-[(3-chloro-4-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
CID 106656180
N-[(2-chloro-4-methylphenyl)-(cyclohepten-1-yl)methyl]propan-1-amine
CID 106859010
N-[(4-bromo-3-methylphenyl)-[(1E)-cycloocten-1-yl]methyl]propan-1-amine
CID 106656448
N-[[(1E)-cycloocten-1-yl]-(3,5-dibromophenyl)methyl]propan-1-amine
CID 107977973
[(1E)-cycloocten-1-yl]-(5-methylfuran-2-yl)methanamine
CID 106656353
N-[cyclohexen-1-yl-(2-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 81477478

Frequently Asked Questions

What is the IUPAC name of N-[[(1E)-cycloocten-1-yl]-(5-methylfuran-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[[(1E)-cycloocten-1-yl]-(5-methylfuran-2-yl)methyl]propan-1-amine (CID 106656418) is N-[[(1E)-cycloocten-1-yl]-(5-methylfuran-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[[(1E)-cycloocten-1-yl]-(5-methylfuran-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[[(1E)-cycloocten-1-yl]-(5-methylfuran-2-yl)methyl]propan-1-amine is CCCNC(/C1=C/CCCCCC1)c1ccc(C)o1.
What is the InChIKey of N-[[(1E)-cycloocten-1-yl]-(5-methylfuran-2-yl)methyl]propan-1-amine?
The InChIKey is DIHJQBGQEKLXQM-OQLLNIDSSA-N. The full InChI is InChI=1S/C17H27NO/c1-3-13-18-17(16-12-11-14(2)19-16)15-9-7-5-4-6-8-10-15/h9,11-12,17-18H,3-8,10,13H2,1-2H3/b15-9+.
What are the key properties of N-[[(1E)-cycloocten-1-yl]-(5-methylfuran-2-yl)methyl]propan-1-amine?
N-[[(1E)-cycloocten-1-yl]-(5-methylfuran-2-yl)methyl]propan-1-amine has a molecular weight of 261.41 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1E)-cycloocten-1-yl]-(5-methylfuran-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 106656418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).