N-[(4-fluorophenyl)methyl]-3-phenylpropan-1-amine;oxalic acid

C18H20FNO4 — CID 17078916

IUPACN-[(4-fluorophenyl)methyl]-3-phenylpropan-1-amine;oxalic acid
SMILESFc1ccc(CNCCCc2ccccc2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C16H18FN.C2H2O4/c17-16-10-8-15(9-11-16)13-18-12-4-7-14-5-2-1-3-6-14;3-1(4)2(5)6/h1-3,5-6,8-11,18H,4,7,12-13H2;(H,3,4)(H,5,6)
InChIKeyMQOHJGBHXJPSKH-UHFFFAOYSA-N
MW333.36 g/mol
LogP2.70
Rot. Bonds6

About N-[(4-fluorophenyl)methyl]-3-phenylpropan-1-amine;oxalic acid

N-[(4-fluorophenyl)methyl]-3-phenylpropan-1-amine;oxalic acid (PubChem CID 17078916) has the molecular formula C18H20FNO4 and a molecular weight of 333.36 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-phenylpropan-1-amine;oxalic acid.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-3-phenylpropan-1-amine;oxalic acid
PubChem CID17078916
Molecular FormulaC18H20FNO4
Molecular Weight333.36 g/mol
Exact Mass333.14
IUPAC NameN-[(4-fluorophenyl)methyl]-3-phenylpropan-1-amine;oxalic acid
SMILESFc1ccc(CNCCCc2ccccc2)cc1.O=C(O)C(=O)O
InChIInChI=1S/C16H18FN.C2H2O4/c17-16-10-8-15(9-11-16)13-18-12-4-7-14-5-2-1-3-6-14;3-1(4)2(5)6/h1-3,5-6,8-11,18H,4,7,12-13H2;(H,3,4)(H,5,6)
InChIKeyMQOHJGBHXJPSKH-UHFFFAOYSA-N
XLogP2.70
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.36
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-fluorophenyl)-N-[(4-fluorophenyl)methyl]propan-1-amine
CID 131938810
4-[(4-phenylbutylamino)methyl]benzoic acid
CID 90095310
methyl 2-[4-[(3-phenylpropylamino)methyl]phenyl]acetate
CID 66774988
N-[(4-methylphenyl)methyl]-2-phenylethanamine;oxalic acid
CID 17053119
2-(4-fluorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine;oxalic acid
CID 17367876
N-[(4-fluorophenyl)methyl]-2-(2-phenylethylamino)acetamide
CID 108997842
1-[(4-fluorophenyl)methyl]-3-(4-phenylbutyl)thiourea
CID 17283317
3-(2-chlorophenyl)-N-[(4-fluorophenyl)methyl]propan-1-amine
CID 22660905
N-[2-(4-fluorophenyl)ethyl]-4-phenylbutanamide
CID 2288121
N'-[2-(4-fluorophenyl)ethyl]-N-(2-phenylethyl)oxamide
CID 3117526
N-[3-(4-fluorophenyl)propyl]aniline
CID 91405958
N-[(4-fluoro-3-methylphenyl)methyl]-3-phenylpropan-1-amine
CID 60705049

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-3-phenylpropan-1-amine;oxalic acid?
The IUPAC name of N-[(4-fluorophenyl)methyl]-3-phenylpropan-1-amine;oxalic acid (CID 17078916) is N-[(4-fluorophenyl)methyl]-3-phenylpropan-1-amine;oxalic acid.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3-phenylpropan-1-amine;oxalic acid?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-3-phenylpropan-1-amine;oxalic acid is Fc1ccc(CNCCCc2ccccc2)cc1.O=C(O)C(=O)O.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-phenylpropan-1-amine;oxalic acid?
The InChIKey is MQOHJGBHXJPSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN.C2H2O4/c17-16-10-8-15(9-11-16)13-18-12-4-7-14-5-2-1-3-6-14;3-1(4)2(5)6/h1-3,5-6,8-11,18H,4,7,12-13H2;(H,3,4)(H,5,6).
What are the key properties of N-[(4-fluorophenyl)methyl]-3-phenylpropan-1-amine;oxalic acid?
N-[(4-fluorophenyl)methyl]-3-phenylpropan-1-amine;oxalic acid has a molecular weight of 333.36 g/mol, XLogP of 2.70, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-3-phenylpropan-1-amine;oxalic acid is sourced from PubChem (CID 17078916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).