2-fluoro-5-methoxy-1-N-methyl-1-N-(3-phenylpropyl)benzene-1,4-diamine

C17H21FN2O — CID 107258842

IUPAC2-fluoro-5-methoxy-1-N-methyl-1-N-(3-phenylpropyl)benzene-1,4-diamine
SMILESCOc1cc(N(C)CCCc2ccccc2)c(F)cc1N
InChIInChI=1S/C17H21FN2O/c1-20(10-6-9-13-7-4-3-5-8-13)16-12-17(21-2)15(19)11-14(16)18/h3-5,7-8,11-12H,6,9-10,19H2,1-2H3
InChIKeyLSXUCZMXXZVCCU-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.49
Rot. Bonds6

About 2-fluoro-5-methoxy-1-N-methyl-1-N-(3-phenylpropyl)benzene-1,4-diamine

2-fluoro-5-methoxy-1-N-methyl-1-N-(3-phenylpropyl)benzene-1,4-diamine (PubChem CID 107258842) has the molecular formula C17H21FN2O and a molecular weight of 288.37 g/mol. Its IUPAC name is 2-fluoro-5-methoxy-1-N-methyl-1-N-(3-phenylpropyl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-fluoro-5-methoxy-1-N-methyl-1-N-(3-phenylpropyl)benzene-1,4-diamine
PubChem CID107258842
Molecular FormulaC17H21FN2O
Molecular Weight288.37 g/mol
Exact Mass288.16
IUPAC Name2-fluoro-5-methoxy-1-N-methyl-1-N-(3-phenylpropyl)benzene-1,4-diamine
SMILESCOc1cc(N(C)CCCc2ccccc2)c(F)cc1N
InChIInChI=1S/C17H21FN2O/c1-20(10-6-9-13-7-4-3-5-8-13)16-12-17(21-2)15(19)11-14(16)18/h3-5,7-8,11-12H,6,9-10,19H2,1-2H3
InChIKeyLSXUCZMXXZVCCU-UHFFFAOYSA-N
XLogP3.49
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-N-methyl-2-N-(3-phenylpropyl)benzene-1,2-diamine
CID 115468658
2-(4-amino-2-fluoro-5-methoxy-N-methylanilino)acetic acid
CID 107259139
2-amino-4-fluoro-5-[methyl(2-phenylethyl)amino]benzoic acid
CID 65488128
1-N-[3-(dimethylamino)propyl]-4-fluoro-5-methoxy-1-N-methylbenzene-1,2-diamine
CID 63695499
2-fluoro-5-methoxy-1-N-methyl-1-N-(thiophen-3-ylmethyl)benzene-1,4-diamine
CID 107258801
2-fluoro-1-N-(4-fluorophenyl)-5-methoxy-1-N-methylbenzene-1,4-diamine
CID 107259108
4,5-dimethoxy-2-(3-phenylpropoxy)aniline
CID 83005249
2-(aminomethyl)-3-fluoro-N-methyl-N-(3-phenylpropyl)aniline
CID 79515815
1-N-benzyl-2-fluoro-5-methoxybenzene-1,4-diamine
CID 107258625
2-fluoro-5-methoxy-1-N-methyl-1-N-pentan-3-ylbenzene-1,4-diamine
CID 107258820
2-fluoro-4-methoxy-5-(2-phenylethyl)aniline
CID 58021975
2-fluoro-5-methoxy-1-N-(2-methoxyethyl)-1-N-(3-methoxypropyl)benzene-1,4-diamine
CID 107259012

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methoxy-1-N-methyl-1-N-(3-phenylpropyl)benzene-1,4-diamine?
The IUPAC name of 2-fluoro-5-methoxy-1-N-methyl-1-N-(3-phenylpropyl)benzene-1,4-diamine (CID 107258842) is 2-fluoro-5-methoxy-1-N-methyl-1-N-(3-phenylpropyl)benzene-1,4-diamine.
What is the SMILES notation for 2-fluoro-5-methoxy-1-N-methyl-1-N-(3-phenylpropyl)benzene-1,4-diamine?
The canonical SMILES for 2-fluoro-5-methoxy-1-N-methyl-1-N-(3-phenylpropyl)benzene-1,4-diamine is COc1cc(N(C)CCCc2ccccc2)c(F)cc1N.
What is the InChIKey of 2-fluoro-5-methoxy-1-N-methyl-1-N-(3-phenylpropyl)benzene-1,4-diamine?
The InChIKey is LSXUCZMXXZVCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O/c1-20(10-6-9-13-7-4-3-5-8-13)16-12-17(21-2)15(19)11-14(16)18/h3-5,7-8,11-12H,6,9-10,19H2,1-2H3.
What are the key properties of 2-fluoro-5-methoxy-1-N-methyl-1-N-(3-phenylpropyl)benzene-1,4-diamine?
2-fluoro-5-methoxy-1-N-methyl-1-N-(3-phenylpropyl)benzene-1,4-diamine has a molecular weight of 288.37 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methoxy-1-N-methyl-1-N-(3-phenylpropyl)benzene-1,4-diamine is sourced from PubChem (CID 107258842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).