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

C16H21NO — CID 106887023

IUPACN-[[3-(2,5-dimethylphenyl)furan-2-yl]methyl]propan-1-amine
SMILESCCCNCc1occc1-c1cc(C)ccc1C
InChIInChI=1S/C16H21NO/c1-4-8-17-11-16-14(7-9-18-16)15-10-12(2)5-6-13(15)3/h5-7,9-10,17H,4,8,11H2,1-3H3
InChIKeyBUHZAGGBVODGAE-UHFFFAOYSA-N
MW243.35 g/mol
LogP4.06
Rot. Bonds5

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

N-[[3-(2,5-dimethylphenyl)furan-2-yl]methyl]propan-1-amine (PubChem CID 106887023) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is N-[[3-(2,5-dimethylphenyl)furan-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-(2,5-dimethylphenyl)furan-2-yl]methyl]propan-1-amine
PubChem CID106887023
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC NameN-[[3-(2,5-dimethylphenyl)furan-2-yl]methyl]propan-1-amine
SMILESCCCNCc1occc1-c1cc(C)ccc1C
InChIInChI=1S/C16H21NO/c1-4-8-17-11-16-14(7-9-18-16)15-10-12(2)5-6-13(15)3/h5-7,9-10,17H,4,8,11H2,1-3H3
InChIKeyBUHZAGGBVODGAE-UHFFFAOYSA-N
XLogP4.06
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 54.06
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-[[3-(2,5-dimethylphenyl)furan-2-yl]methyl]ethanamine
CID 106887026
N-[[3-(2,4,6-trimethylphenyl)furan-2-yl]methyl]propan-1-amine
CID 106887808
N-[[3-(2-methoxy-3,4-dimethylphenyl)furan-2-yl]methyl]propan-1-amine
CID 106888317
N-[[3-(3,4-diethylphenyl)furan-2-yl]methyl]propan-1-amine
CID 106888999
N-[[3-(5-methylthiophen-3-yl)furan-2-yl]methyl]propan-1-amine
CID 106887380
N-[[3-(2-chloro-4-fluorophenyl)furan-2-yl]methyl]propan-1-amine
CID 106887842
N-[[3-(1,4-dimethylpyrazol-5-yl)furan-2-yl]methyl]propan-1-amine
CID 112742390
N-[[3-(1-ethyl-3,5-dimethylpyrazol-4-yl)furan-2-yl]methyl]propan-1-amine
CID 106888759
N-[[3-(5-chloro-2-methoxyphenyl)furan-2-yl]methyl]propan-1-amine
CID 106886805
N-[[3-(3-ethylphenyl)furan-2-yl]methyl]propan-1-amine
CID 106887777
N-[[3-(6-methyl-3-pyridinyl)furan-2-yl]methyl]propan-1-amine
CID 106887175
N-[[5-(2,5-dimethylphenyl)-1,3,4-oxadiazol-2-yl]methyl]propan-1-amine
CID 62138861

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2,5-dimethylphenyl)furan-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[3-(2,5-dimethylphenyl)furan-2-yl]methyl]propan-1-amine (CID 106887023) is N-[[3-(2,5-dimethylphenyl)furan-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-(2,5-dimethylphenyl)furan-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-(2,5-dimethylphenyl)furan-2-yl]methyl]propan-1-amine is CCCNCc1occc1-c1cc(C)ccc1C.
What is the InChIKey of N-[[3-(2,5-dimethylphenyl)furan-2-yl]methyl]propan-1-amine?
The InChIKey is BUHZAGGBVODGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO/c1-4-8-17-11-16-14(7-9-18-16)15-10-12(2)5-6-13(15)3/h5-7,9-10,17H,4,8,11H2,1-3H3.
What are the key properties of N-[[3-(2,5-dimethylphenyl)furan-2-yl]methyl]propan-1-amine?
N-[[3-(2,5-dimethylphenyl)furan-2-yl]methyl]propan-1-amine has a molecular weight of 243.35 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2,5-dimethylphenyl)furan-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 106887023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).