4-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-N-propylbenzene-1,4-diamine

C17H21FN2O — CID 63234119

IUPAC4-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-N-propylbenzene-1,4-diamine
SMILESCCCN(Cc1ccc(OC)c(F)c1)c1ccc(N)cc1
InChIInChI=1S/C17H21FN2O/c1-3-10-20(15-7-5-14(19)6-8-15)12-13-4-9-17(21-2)16(18)11-13/h4-9,11H,3,10,12,19H2,1-2H3
InChIKeyMBHNHWCWCWOEQY-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.83
Rot. Bonds6

About 4-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-N-propylbenzene-1,4-diamine

4-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-N-propylbenzene-1,4-diamine (PubChem CID 63234119) has the molecular formula C17H21FN2O and a molecular weight of 288.37 g/mol. Its IUPAC name is 4-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-N-propylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-N-propylbenzene-1,4-diamine
PubChem CID63234119
Molecular FormulaC17H21FN2O
Molecular Weight288.37 g/mol
Exact Mass288.16
IUPAC Name4-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-N-propylbenzene-1,4-diamine
SMILESCCCN(Cc1ccc(OC)c(F)c1)c1ccc(N)cc1
InChIInChI=1S/C17H21FN2O/c1-3-10-20(15-7-5-14(19)6-8-15)12-13-4-9-17(21-2)16(18)11-13/h4-9,11H,3,10,12,19H2,1-2H3
InChIKeyMBHNHWCWCWOEQY-UHFFFAOYSA-N
XLogP3.83
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 ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]methyl]aniline
CID 43458882
4-N-[(3,5-difluorophenyl)methyl]-4-N-propylbenzene-1,4-diamine
CID 105404060
2-ethyl-2-N-[(3-fluoro-4-methoxyphenyl)methyl]-2-N-propylbutane-1,2-diamine
CID 62007608
4-N-[(4-iodophenyl)methyl]-4-N-propylbenzene-1,4-diamine
CID 65477008
5-[[N-[(3-amino-4-methoxyphenyl)methyl]-4-fluoroanilino]methyl]-2-methoxyaniline
CID 59540456
4-N-[(5-fluoro-2-methylphenyl)methyl]-4-N-propylbenzene-1,4-diamine
CID 105372026
4-(aminomethyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylaniline
CID 43275566
4-N-[(4-chloro-3-fluorophenyl)methyl]-4-N-ethylbenzene-1,4-diamine
CID 107882083
4-[(3-fluoro-4-methoxyphenyl)methoxy]aniline
CID 43154828
4-N-[(4-chloro-2-fluorophenyl)methyl]-4-N-propylbenzene-1,4-diamine
CID 114850000
N'-ethyl-N'-[(3-fluoro-4-methoxyphenyl)methyl]propane-1,3-diamine
CID 43154838
4-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]aniline
CID 43299370

Frequently Asked Questions

What is the IUPAC name of 4-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-N-propylbenzene-1,4-diamine?
The IUPAC name of 4-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-N-propylbenzene-1,4-diamine (CID 63234119) is 4-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-N-propylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-N-propylbenzene-1,4-diamine?
The canonical SMILES for 4-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-N-propylbenzene-1,4-diamine is CCCN(Cc1ccc(OC)c(F)c1)c1ccc(N)cc1.
What is the InChIKey of 4-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-N-propylbenzene-1,4-diamine?
The InChIKey is MBHNHWCWCWOEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O/c1-3-10-20(15-7-5-14(19)6-8-15)12-13-4-9-17(21-2)16(18)11-13/h4-9,11H,3,10,12,19H2,1-2H3.
What are the key properties of 4-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-N-propylbenzene-1,4-diamine?
4-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-N-propylbenzene-1,4-diamine has a molecular weight of 288.37 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-N-propylbenzene-1,4-diamine is sourced from PubChem (CID 63234119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).