4-N-[(5-fluoro-2-methylphenyl)methyl]-4-N-propylbenzene-1,4-diamine

C17H21FN2 — CID 105372026

IUPAC4-N-[(5-fluoro-2-methylphenyl)methyl]-4-N-propylbenzene-1,4-diamine
SMILESCCCN(Cc1cc(F)ccc1C)c1ccc(N)cc1
InChIInChI=1S/C17H21FN2/c1-3-10-20(17-8-6-16(19)7-9-17)12-14-11-15(18)5-4-13(14)2/h4-9,11H,3,10,12,19H2,1-2H3
InChIKeyUMBWNRMGTZSMCT-UHFFFAOYSA-N
MW272.37 g/mol
LogP4.13
Rot. Bonds5

About 4-N-[(5-fluoro-2-methylphenyl)methyl]-4-N-propylbenzene-1,4-diamine

4-N-[(5-fluoro-2-methylphenyl)methyl]-4-N-propylbenzene-1,4-diamine (PubChem CID 105372026) has the molecular formula C17H21FN2 and a molecular weight of 272.37 g/mol. Its IUPAC name is 4-N-[(5-fluoro-2-methylphenyl)methyl]-4-N-propylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[(5-fluoro-2-methylphenyl)methyl]-4-N-propylbenzene-1,4-diamine
PubChem CID105372026
Molecular FormulaC17H21FN2
Molecular Weight272.37 g/mol
Exact Mass272.17
IUPAC Name4-N-[(5-fluoro-2-methylphenyl)methyl]-4-N-propylbenzene-1,4-diamine
SMILESCCCN(Cc1cc(F)ccc1C)c1ccc(N)cc1
InChIInChI=1S/C17H21FN2/c1-3-10-20(17-8-6-16(19)7-9-17)12-14-11-15(18)5-4-13(14)2/h4-9,11H,3,10,12,19H2,1-2H3
InChIKeyUMBWNRMGTZSMCT-UHFFFAOYSA-N
XLogP4.13
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-N-[(3,5-difluorophenyl)methyl]-4-N-propylbenzene-1,4-diamine
CID 105404060
4-N-[(4-chloro-2-fluorophenyl)methyl]-4-N-propylbenzene-1,4-diamine
CID 114850000
4-N,4-N-dipropylbenzene-1,4-diamine
CID 10219779
4-N-[(2,4-difluorophenyl)methyl]-4-N-ethylbenzene-1,4-diamine
CID 63234183
2-[(N-ethyl-4-methylanilino)methyl]-4-fluoroaniline
CID 62002385
N-(4-aminophenyl)-5-fluoro-2-methyl-N-propylbenzamide
CID 63233675
4-N-[(3-fluoro-4-methoxyphenyl)methyl]-4-N-propylbenzene-1,4-diamine
CID 63234119
2-[(4-chloro-N-propylanilino)methyl]-4-fluorobenzonitrile
CID 135144505
4-N-[(4-chloro-3-fluorophenyl)methyl]-4-N-propylbenzene-1,4-diamine
CID 107882086
3-[N-[(5-fluoro-2-methylphenyl)methyl]anilino]propanoic acid
CID 105372393
2-[(5-fluoro-2-methylphenyl)methyl-propylamino]ethanol
CID 115970191
4-fluoro-2-[(4-methoxy-N-propylanilino)methyl]benzonitrile
CID 135144495

Frequently Asked Questions

What is the IUPAC name of 4-N-[(5-fluoro-2-methylphenyl)methyl]-4-N-propylbenzene-1,4-diamine?
The IUPAC name of 4-N-[(5-fluoro-2-methylphenyl)methyl]-4-N-propylbenzene-1,4-diamine (CID 105372026) is 4-N-[(5-fluoro-2-methylphenyl)methyl]-4-N-propylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-[(5-fluoro-2-methylphenyl)methyl]-4-N-propylbenzene-1,4-diamine?
The canonical SMILES for 4-N-[(5-fluoro-2-methylphenyl)methyl]-4-N-propylbenzene-1,4-diamine is CCCN(Cc1cc(F)ccc1C)c1ccc(N)cc1.
What is the InChIKey of 4-N-[(5-fluoro-2-methylphenyl)methyl]-4-N-propylbenzene-1,4-diamine?
The InChIKey is UMBWNRMGTZSMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2/c1-3-10-20(17-8-6-16(19)7-9-17)12-14-11-15(18)5-4-13(14)2/h4-9,11H,3,10,12,19H2,1-2H3.
What are the key properties of 4-N-[(5-fluoro-2-methylphenyl)methyl]-4-N-propylbenzene-1,4-diamine?
4-N-[(5-fluoro-2-methylphenyl)methyl]-4-N-propylbenzene-1,4-diamine has a molecular weight of 272.37 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(5-fluoro-2-methylphenyl)methyl]-4-N-propylbenzene-1,4-diamine is sourced from PubChem (CID 105372026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).