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

C21H28FNO2 — CID 2939671

IUPACN-[(2,2-dimethyloxan-4-yl)methyl]-3-(4-fluorophenyl)-3-(furan-2-yl)propan-1-amine
SMILESCC1(C)CC(CNCCC(c2ccc(F)cc2)c2ccco2)CCO1
InChIInChI=1S/C21H28FNO2/c1-21(2)14-16(10-13-25-21)15-23-11-9-19(20-4-3-12-24-20)17-5-7-18(22)8-6-17/h3-8,12,16,19,23H,9-11,13-15H2,1-2H3
InChIKeyPVZQSKKTJZATRH-UHFFFAOYSA-N
MW345.46 g/mol
LogP4.74
Rot. Bonds7

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

N-[(2,2-dimethyloxan-4-yl)methyl]-3-(4-fluorophenyl)-3-(furan-2-yl)propan-1-amine (PubChem CID 2939671) has the molecular formula C21H28FNO2 and a molecular weight of 345.46 g/mol. Its IUPAC name is N-[(2,2-dimethyloxan-4-yl)methyl]-3-(4-fluorophenyl)-3-(furan-2-yl)propan-1-amine.

Molecular Properties

Compound NameN-[(2,2-dimethyloxan-4-yl)methyl]-3-(4-fluorophenyl)-3-(furan-2-yl)propan-1-amine
PubChem CID2939671
Molecular FormulaC21H28FNO2
Molecular Weight345.46 g/mol
Exact Mass345.21
IUPAC NameN-[(2,2-dimethyloxan-4-yl)methyl]-3-(4-fluorophenyl)-3-(furan-2-yl)propan-1-amine
SMILESCC1(C)CC(CNCCC(c2ccc(F)cc2)c2ccco2)CCO1
InChIInChI=1S/C21H28FNO2/c1-21(2)14-16(10-13-25-21)15-23-11-9-19(20-4-3-12-24-20)17-5-7-18(22)8-6-17/h3-8,12,16,19,23H,9-11,13-15H2,1-2H3
InChIKeyPVZQSKKTJZATRH-UHFFFAOYSA-N
XLogP4.74
TPSA34.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-N-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)-3-(furan-2-yl)propanamide
CID 895409
(3S)-N-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)-3-(furan-2-yl)propanamide
CID 895410
N-[3-(4-chlorophenyl)-3-(4-fluorophenyl)propyl]-2,2-dimethyloxan-4-amine
CID 42655320
5-cyclopropyl-N-[(3S)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-1,3,4-oxadiazol-2-amine
CID 97137063
N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-4-methylpiperidine-1-sulfonamide
CID 131949654
(3S)-N-[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-3-(4-fluorophenyl)-3-phenylpropanamide
CID 40817108
(3S)-N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-3-(4-fluorophenyl)-3-phenylpropanamide
CID 40817112
N-[(1R)-1-(furan-2-yl)ethyl]-2,2-dimethyloxan-4-amine
CID 81403572
3-(4-fluorophenyl)-3-(furan-2-yl)-N-[(2-methoxy-3-pyridinyl)methyl]propan-1-amine
CID 131894709
2-[(4S)-2,5-dioxo-1-phenylimidazolidin-4-yl]-N-[(3S)-3-(4-fluorophenyl)-3-(furan-2-yl)propyl]acetamide
CID 124847066
N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-6-methyl-4-oxopyran-2-carboxamide
CID 131924597
4-[4-[[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]amino]piperidin-1-yl]-N,N-dimethylbenzamide
CID 45221830

Frequently Asked Questions

What is the IUPAC name of N-[(2,2-dimethyloxan-4-yl)methyl]-3-(4-fluorophenyl)-3-(furan-2-yl)propan-1-amine?
The IUPAC name of N-[(2,2-dimethyloxan-4-yl)methyl]-3-(4-fluorophenyl)-3-(furan-2-yl)propan-1-amine (CID 2939671) is N-[(2,2-dimethyloxan-4-yl)methyl]-3-(4-fluorophenyl)-3-(furan-2-yl)propan-1-amine.
What is the SMILES notation for N-[(2,2-dimethyloxan-4-yl)methyl]-3-(4-fluorophenyl)-3-(furan-2-yl)propan-1-amine?
The canonical SMILES for N-[(2,2-dimethyloxan-4-yl)methyl]-3-(4-fluorophenyl)-3-(furan-2-yl)propan-1-amine is CC1(C)CC(CNCCC(c2ccc(F)cc2)c2ccco2)CCO1.
What is the InChIKey of N-[(2,2-dimethyloxan-4-yl)methyl]-3-(4-fluorophenyl)-3-(furan-2-yl)propan-1-amine?
The InChIKey is PVZQSKKTJZATRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FNO2/c1-21(2)14-16(10-13-25-21)15-23-11-9-19(20-4-3-12-24-20)17-5-7-18(22)8-6-17/h3-8,12,16,19,23H,9-11,13-15H2,1-2H3.
What are the key properties of N-[(2,2-dimethyloxan-4-yl)methyl]-3-(4-fluorophenyl)-3-(furan-2-yl)propan-1-amine?
N-[(2,2-dimethyloxan-4-yl)methyl]-3-(4-fluorophenyl)-3-(furan-2-yl)propan-1-amine has a molecular weight of 345.46 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-dimethyloxan-4-yl)methyl]-3-(4-fluorophenyl)-3-(furan-2-yl)propan-1-amine is sourced from PubChem (CID 2939671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).