N-[[5-(3,4-dimethylphenyl)-2-fluorophenyl]methyl]propan-1-amine

C18H22FN — CID 63424801

IUPACN-[[5-(3,4-dimethylphenyl)-2-fluorophenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(-c2ccc(C)c(C)c2)ccc1F
InChIInChI=1S/C18H22FN/c1-4-9-20-12-17-11-16(7-8-18(17)19)15-6-5-13(2)14(3)10-15/h5-8,10-11,20H,4,9,12H2,1-3H3
InChIKeyJATWWKUUHALNFP-UHFFFAOYSA-N
MW271.38 g/mol
LogP4.61
Rot. Bonds5

About N-[[5-(3,4-dimethylphenyl)-2-fluorophenyl]methyl]propan-1-amine

N-[[5-(3,4-dimethylphenyl)-2-fluorophenyl]methyl]propan-1-amine (PubChem CID 63424801) has the molecular formula C18H22FN and a molecular weight of 271.38 g/mol. Its IUPAC name is N-[[5-(3,4-dimethylphenyl)-2-fluorophenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-(3,4-dimethylphenyl)-2-fluorophenyl]methyl]propan-1-amine
PubChem CID63424801
Molecular FormulaC18H22FN
Molecular Weight271.38 g/mol
Exact Mass271.17
IUPAC NameN-[[5-(3,4-dimethylphenyl)-2-fluorophenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(-c2ccc(C)c(C)c2)ccc1F
InChIInChI=1S/C18H22FN/c1-4-9-20-12-17-11-16(7-8-18(17)19)15-6-5-13(2)14(3)10-15/h5-8,10-11,20H,4,9,12H2,1-3H3
InChIKeyJATWWKUUHALNFP-UHFFFAOYSA-N
XLogP4.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-fluoro-5-(4-methoxy-3-methylphenyl)phenyl]methyl]propan-1-amine
CID 63428466
N-[[2-fluoro-5-(2,4,5-trimethylphenyl)phenyl]methyl]propan-1-amine
CID 64984782
N-[(2-fluoro-5-methylphenyl)methyl]propan-1-amine
CID 61033992
N-[[5-(3,4-dimethylphenyl)-2-methoxyphenyl]methyl]propan-1-amine
CID 63424666
N-[[5-(2,5-difluorophenyl)-2-fluorophenyl]methyl]propan-1-amine
CID 61032745
N-[[2-fluoro-5-(4-methoxy-2-methylphenyl)phenyl]methyl]propan-1-amine
CID 61033006
N-[[5-(3,4-dimethylphenyl)-2-fluorophenyl]methyl]cyclopropanamine
CID 63424844
N-[[5-(3,5-dimethylphenyl)-2-fluorophenyl]methyl]ethanamine
CID 63424375
N-[[5-(2-ethoxyphenyl)-2-fluorophenyl]methyl]propan-1-amine
CID 62801701
N-[[2-fluoro-5-(2-methylpropyl)phenyl]methyl]propan-1-amine
CID 63887724
N-[[2-fluoro-4-(3-fluoro-5-methylphenyl)phenyl]methyl]propan-1-amine
CID 79691265
N-[[3-fluoro-4-(4-fluoro-3-methylphenyl)phenyl]methyl]propan-1-amine
CID 81447730

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3,4-dimethylphenyl)-2-fluorophenyl]methyl]propan-1-amine?
The IUPAC name of N-[[5-(3,4-dimethylphenyl)-2-fluorophenyl]methyl]propan-1-amine (CID 63424801) is N-[[5-(3,4-dimethylphenyl)-2-fluorophenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-(3,4-dimethylphenyl)-2-fluorophenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-(3,4-dimethylphenyl)-2-fluorophenyl]methyl]propan-1-amine is CCCNCc1cc(-c2ccc(C)c(C)c2)ccc1F.
What is the InChIKey of N-[[5-(3,4-dimethylphenyl)-2-fluorophenyl]methyl]propan-1-amine?
The InChIKey is JATWWKUUHALNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN/c1-4-9-20-12-17-11-16(7-8-18(17)19)15-6-5-13(2)14(3)10-15/h5-8,10-11,20H,4,9,12H2,1-3H3.
What are the key properties of N-[[5-(3,4-dimethylphenyl)-2-fluorophenyl]methyl]propan-1-amine?
N-[[5-(3,4-dimethylphenyl)-2-fluorophenyl]methyl]propan-1-amine has a molecular weight of 271.38 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3,4-dimethylphenyl)-2-fluorophenyl]methyl]propan-1-amine is sourced from PubChem (CID 63424801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).