N-[[4-(2-fluoro-4-methoxyphenyl)-3-methylphenyl]methyl]propan-1-amine

C18H22FNO — CID 66479253

IUPACN-[[4-(2-fluoro-4-methoxyphenyl)-3-methylphenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(-c2ccc(OC)cc2F)c(C)c1
InChIInChI=1S/C18H22FNO/c1-4-9-20-12-14-5-7-16(13(2)10-14)17-8-6-15(21-3)11-18(17)19/h5-8,10-11,20H,4,9,12H2,1-3H3
InChIKeyNBMCULFCAUVUOA-UHFFFAOYSA-N
MW287.38 g/mol
LogP4.31
Rot. Bonds6

About N-[[4-(2-fluoro-4-methoxyphenyl)-3-methylphenyl]methyl]propan-1-amine

N-[[4-(2-fluoro-4-methoxyphenyl)-3-methylphenyl]methyl]propan-1-amine (PubChem CID 66479253) has the molecular formula C18H22FNO and a molecular weight of 287.38 g/mol. Its IUPAC name is N-[[4-(2-fluoro-4-methoxyphenyl)-3-methylphenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-(2-fluoro-4-methoxyphenyl)-3-methylphenyl]methyl]propan-1-amine
PubChem CID66479253
Molecular FormulaC18H22FNO
Molecular Weight287.38 g/mol
Exact Mass287.17
IUPAC NameN-[[4-(2-fluoro-4-methoxyphenyl)-3-methylphenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(-c2ccc(OC)cc2F)c(C)c1
InChIInChI=1S/C18H22FNO/c1-4-9-20-12-14-5-7-16(13(2)10-14)17-8-6-15(21-3)11-18(17)19/h5-8,10-11,20H,4,9,12H2,1-3H3
InChIKeyNBMCULFCAUVUOA-UHFFFAOYSA-N
XLogP4.31
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 54.31
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-[[4-(3-fluoro-4-methoxyphenyl)-3-methylphenyl]methyl]propan-1-amine
CID 66480035
N-[[3-(4-methoxy-2-methylphenyl)phenyl]methyl]propan-1-amine
CID 61034428
N-[[2-fluoro-5-(4-methoxy-2-methylphenyl)phenyl]methyl]propan-1-amine
CID 61033006
N-[[3-fluoro-4-(5-fluoro-2-methoxyphenyl)phenyl]methyl]propan-1-amine
CID 81431993
N-[[2-(4-methoxy-2-methylphenyl)phenyl]methyl]propan-1-amine
CID 61032764
N-[[3-fluoro-4-(4-fluoro-3-methylphenyl)phenyl]methyl]propan-1-amine
CID 81447730
N-[[4-(2,5-difluorophenyl)-3-fluorophenyl]methyl]propan-1-amine
CID 81446655
N-[[4-(2,4-dimethylphenyl)-3-fluorophenyl]methyl]ethanamine
CID 81446751
N-[[4-(2-ethoxyphenyl)-3-fluorophenyl]methyl]propan-1-amine
CID 81432612
N-[[3-(2,4-dimethoxyphenyl)phenyl]methyl]propan-1-amine
CID 61034037
N-[[4-(3-chloro-4-fluorophenoxy)-3-methylphenyl]methyl]propan-1-amine
CID 63877804
N-[[3-fluoro-4-(3-methylphenyl)phenyl]methyl]propan-1-amine
CID 81447432

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-fluoro-4-methoxyphenyl)-3-methylphenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-(2-fluoro-4-methoxyphenyl)-3-methylphenyl]methyl]propan-1-amine (CID 66479253) is N-[[4-(2-fluoro-4-methoxyphenyl)-3-methylphenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-(2-fluoro-4-methoxyphenyl)-3-methylphenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-(2-fluoro-4-methoxyphenyl)-3-methylphenyl]methyl]propan-1-amine is CCCNCc1ccc(-c2ccc(OC)cc2F)c(C)c1.
What is the InChIKey of N-[[4-(2-fluoro-4-methoxyphenyl)-3-methylphenyl]methyl]propan-1-amine?
The InChIKey is NBMCULFCAUVUOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FNO/c1-4-9-20-12-14-5-7-16(13(2)10-14)17-8-6-15(21-3)11-18(17)19/h5-8,10-11,20H,4,9,12H2,1-3H3.
What are the key properties of N-[[4-(2-fluoro-4-methoxyphenyl)-3-methylphenyl]methyl]propan-1-amine?
N-[[4-(2-fluoro-4-methoxyphenyl)-3-methylphenyl]methyl]propan-1-amine has a molecular weight of 287.38 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-fluoro-4-methoxyphenyl)-3-methylphenyl]methyl]propan-1-amine is sourced from PubChem (CID 66479253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).