N-[1-(2,5-dimethylfuran-3-yl)ethyl]-4-phenylbutan-1-amine

C18H25NO — CID 114333297

IUPACN-[1-(2,5-dimethylfuran-3-yl)ethyl]-4-phenylbutan-1-amine
SMILESCc1cc(C(C)NCCCCc2ccccc2)c(C)o1
InChIInChI=1S/C18H25NO/c1-14-13-18(16(3)20-14)15(2)19-12-8-7-11-17-9-5-4-6-10-17/h4-6,9-10,13,15,19H,7-8,11-12H2,1-3H3
InChIKeyYQIHXMCPBOFEJT-UHFFFAOYSA-N
MW271.40 g/mol
LogP4.57
Rot. Bonds7

About N-[1-(2,5-dimethylfuran-3-yl)ethyl]-4-phenylbutan-1-amine

N-[1-(2,5-dimethylfuran-3-yl)ethyl]-4-phenylbutan-1-amine (PubChem CID 114333297) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is N-[1-(2,5-dimethylfuran-3-yl)ethyl]-4-phenylbutan-1-amine.

Molecular Properties

Compound NameN-[1-(2,5-dimethylfuran-3-yl)ethyl]-4-phenylbutan-1-amine
PubChem CID114333297
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC NameN-[1-(2,5-dimethylfuran-3-yl)ethyl]-4-phenylbutan-1-amine
SMILESCc1cc(C(C)NCCCCc2ccccc2)c(C)o1
InChIInChI=1S/C18H25NO/c1-14-13-18(16(3)20-14)15(2)19-12-8-7-11-17-9-5-4-6-10-17/h4-6,9-10,13,15,19H,7-8,11-12H2,1-3H3
InChIKeyYQIHXMCPBOFEJT-UHFFFAOYSA-N
XLogP4.57
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 54.57
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-[1-(2,5-dimethylfuran-3-yl)ethyl]-3-phenylpropan-1-amine
CID 43121361
1-(2,5-dimethylfuran-3-yl)-N-[2-(3-methylphenyl)ethyl]ethanamine
CID 62314080
5-[1-(2,5-dimethylfuran-3-yl)ethylamino]pentanoic acid
CID 103246101
N-[1-(furan-2-yl)ethyl]-4-phenylbutan-1-amine
CID 115708089
1-(2,5-dimethylfuran-3-yl)-4-phenylbutan-1-ol
CID 115791080
N-[1-(2,5-dimethylphenyl)ethyl]-3-phenylpropan-1-amine
CID 43081126
N-[1-(4-methylphenyl)ethyl]-4-phenylbutan-1-amine
CID 114333277
4-[1-(2,5-dimethylfuran-3-yl)ethylamino]butanamide
CID 60864839
N-[(1S)-1-(3-methylphenyl)ethyl]-4-phenylbutan-1-amine
CID 104893840
4-[1-(2,5-dimethylfuran-3-yl)ethylamino]butan-2-ol
CID 64913851
1-(2,5-dimethylfuran-3-yl)-N-(2-methylsulfanylethyl)ethanamine
CID 63981125
methyl 4-[1-(2,5-dimethylfuran-3-yl)ethylamino]butanoate
CID 54920642

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dimethylfuran-3-yl)ethyl]-4-phenylbutan-1-amine?
The IUPAC name of N-[1-(2,5-dimethylfuran-3-yl)ethyl]-4-phenylbutan-1-amine (CID 114333297) is N-[1-(2,5-dimethylfuran-3-yl)ethyl]-4-phenylbutan-1-amine.
What is the SMILES notation for N-[1-(2,5-dimethylfuran-3-yl)ethyl]-4-phenylbutan-1-amine?
The canonical SMILES for N-[1-(2,5-dimethylfuran-3-yl)ethyl]-4-phenylbutan-1-amine is Cc1cc(C(C)NCCCCc2ccccc2)c(C)o1.
What is the InChIKey of N-[1-(2,5-dimethylfuran-3-yl)ethyl]-4-phenylbutan-1-amine?
The InChIKey is YQIHXMCPBOFEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO/c1-14-13-18(16(3)20-14)15(2)19-12-8-7-11-17-9-5-4-6-10-17/h4-6,9-10,13,15,19H,7-8,11-12H2,1-3H3.
What are the key properties of N-[1-(2,5-dimethylfuran-3-yl)ethyl]-4-phenylbutan-1-amine?
N-[1-(2,5-dimethylfuran-3-yl)ethyl]-4-phenylbutan-1-amine has a molecular weight of 271.40 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dimethylfuran-3-yl)ethyl]-4-phenylbutan-1-amine is sourced from PubChem (CID 114333297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).