N-[(4-fluorophenyl)methyl]-3-(furan-2-yl)-3-(4-methylphenyl)propan-1-amine

C21H22FNO — CID 3606576

IUPACN-[(4-fluorophenyl)methyl]-3-(furan-2-yl)-3-(4-methylphenyl)propan-1-amine
SMILESCc1ccc(C(CCNCc2ccc(F)cc2)c2ccco2)cc1
InChIInChI=1S/C21H22FNO/c1-16-4-8-18(9-5-16)20(21-3-2-14-24-21)12-13-23-15-17-6-10-19(22)11-7-17/h2-11,14,20,23H,12-13,15H2,1H3
InChIKeyKXYTXJUDZMMHPQ-UHFFFAOYSA-N
MW323.41 g/mol
LogP5.04
Rot. Bonds7

About N-[(4-fluorophenyl)methyl]-3-(furan-2-yl)-3-(4-methylphenyl)propan-1-amine

N-[(4-fluorophenyl)methyl]-3-(furan-2-yl)-3-(4-methylphenyl)propan-1-amine (PubChem CID 3606576) has the molecular formula C21H22FNO and a molecular weight of 323.41 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-(furan-2-yl)-3-(4-methylphenyl)propan-1-amine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-3-(furan-2-yl)-3-(4-methylphenyl)propan-1-amine
PubChem CID3606576
Molecular FormulaC21H22FNO
Molecular Weight323.41 g/mol
Exact Mass323.17
IUPAC NameN-[(4-fluorophenyl)methyl]-3-(furan-2-yl)-3-(4-methylphenyl)propan-1-amine
SMILESCc1ccc(C(CCNCc2ccc(F)cc2)c2ccco2)cc1
InChIInChI=1S/C21H22FNO/c1-16-4-8-18(9-5-16)20(21-3-2-14-24-21)12-13-23-15-17-6-10-19(22)11-7-17/h2-11,14,20,23H,12-13,15H2,1H3
InChIKeyKXYTXJUDZMMHPQ-UHFFFAOYSA-N
XLogP5.04
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.41
LogP ≤ 55.04
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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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-3-(furan-2-yl)-3-(4-methylphenyl)propan-1-amine?
The IUPAC name of N-[(4-fluorophenyl)methyl]-3-(furan-2-yl)-3-(4-methylphenyl)propan-1-amine (CID 3606576) is N-[(4-fluorophenyl)methyl]-3-(furan-2-yl)-3-(4-methylphenyl)propan-1-amine.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3-(furan-2-yl)-3-(4-methylphenyl)propan-1-amine?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-3-(furan-2-yl)-3-(4-methylphenyl)propan-1-amine is Cc1ccc(C(CCNCc2ccc(F)cc2)c2ccco2)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-(furan-2-yl)-3-(4-methylphenyl)propan-1-amine?
The InChIKey is KXYTXJUDZMMHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO/c1-16-4-8-18(9-5-16)20(21-3-2-14-24-21)12-13-23-15-17-6-10-19(22)11-7-17/h2-11,14,20,23H,12-13,15H2,1H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-3-(furan-2-yl)-3-(4-methylphenyl)propan-1-amine?
N-[(4-fluorophenyl)methyl]-3-(furan-2-yl)-3-(4-methylphenyl)propan-1-amine has a molecular weight of 323.41 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-3-(furan-2-yl)-3-(4-methylphenyl)propan-1-amine is sourced from PubChem (CID 3606576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).