3-N-[1-(4-fluorophenyl)propan-2-yl]-4-methylbenzene-1,3-diamine

C16H19FN2 — CID 55140908

IUPAC3-N-[1-(4-fluorophenyl)propan-2-yl]-4-methylbenzene-1,3-diamine
SMILESCc1ccc(N)cc1NC(C)Cc1ccc(F)cc1
InChIInChI=1S/C16H19FN2/c1-11-3-8-15(18)10-16(11)19-12(2)9-13-4-6-14(17)7-5-13/h3-8,10,12,19H,9,18H2,1-2H3
InChIKeyRKBBVHDDFRRUEU-UHFFFAOYSA-N
MW258.34 g/mol
LogP3.76
Rot. Bonds4

About 3-N-[1-(4-fluorophenyl)propan-2-yl]-4-methylbenzene-1,3-diamine

3-N-[1-(4-fluorophenyl)propan-2-yl]-4-methylbenzene-1,3-diamine (PubChem CID 55140908) has the molecular formula C16H19FN2 and a molecular weight of 258.34 g/mol. Its IUPAC name is 3-N-[1-(4-fluorophenyl)propan-2-yl]-4-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[1-(4-fluorophenyl)propan-2-yl]-4-methylbenzene-1,3-diamine
PubChem CID55140908
Molecular FormulaC16H19FN2
Molecular Weight258.34 g/mol
Exact Mass258.15
IUPAC Name3-N-[1-(4-fluorophenyl)propan-2-yl]-4-methylbenzene-1,3-diamine
SMILESCc1ccc(N)cc1NC(C)Cc1ccc(F)cc1
InChIInChI=1S/C16H19FN2/c1-11-3-8-15(18)10-16(11)19-12(2)9-13-4-6-14(17)7-5-13/h3-8,10,12,19H,9,18H2,1-2H3
InChIKeyRKBBVHDDFRRUEU-UHFFFAOYSA-N
XLogP3.76
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(5-fluoro-2-methylanilino)propyl]phenol
CID 115493921
3-N-[1-(4-fluorophenyl)propan-2-yl]-5-methylbenzene-1,3-diamine
CID 112647737
3-fluoro-1-N-[1-(4-fluorophenyl)propan-2-yl]benzene-1,2-diamine
CID 62996546
4-methyl-3-N-propan-2-ylbenzene-1,3-diamine
CID 62590491
3-N-(4-methoxybutan-2-yl)-4-methylbenzene-1,3-diamine
CID 64600487
5-fluoro-N-[(2R)-1-methoxypropan-2-yl]-2-methylaniline
CID 94473006
4-amino-3-[1-(4-fluorophenyl)propan-2-ylamino]benzoic acid
CID 82776318
4-methyl-3-N-(1-pyrrolidin-1-ylpropan-2-yl)benzene-1,3-diamine
CID 62590164
2-bromo-N-[1-(4-fluorophenyl)propan-2-yl]-4,6-dimethylaniline
CID 114830408
N-[1-(4-fluorophenyl)propan-2-yl]-4-methyl-2-nitroaniline
CID 63541846
5-fluoro-N-[1-(furan-2-yl)propan-2-yl]-2-methylaniline
CID 63099917
3-bromo-N-[1-(4-fluorophenyl)propan-2-yl]-5-methylaniline
CID 107582160

Frequently Asked Questions

What is the IUPAC name of 3-N-[1-(4-fluorophenyl)propan-2-yl]-4-methylbenzene-1,3-diamine?
The IUPAC name of 3-N-[1-(4-fluorophenyl)propan-2-yl]-4-methylbenzene-1,3-diamine (CID 55140908) is 3-N-[1-(4-fluorophenyl)propan-2-yl]-4-methylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-[1-(4-fluorophenyl)propan-2-yl]-4-methylbenzene-1,3-diamine?
The canonical SMILES for 3-N-[1-(4-fluorophenyl)propan-2-yl]-4-methylbenzene-1,3-diamine is Cc1ccc(N)cc1NC(C)Cc1ccc(F)cc1.
What is the InChIKey of 3-N-[1-(4-fluorophenyl)propan-2-yl]-4-methylbenzene-1,3-diamine?
The InChIKey is RKBBVHDDFRRUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2/c1-11-3-8-15(18)10-16(11)19-12(2)9-13-4-6-14(17)7-5-13/h3-8,10,12,19H,9,18H2,1-2H3.
What are the key properties of 3-N-[1-(4-fluorophenyl)propan-2-yl]-4-methylbenzene-1,3-diamine?
3-N-[1-(4-fluorophenyl)propan-2-yl]-4-methylbenzene-1,3-diamine has a molecular weight of 258.34 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[1-(4-fluorophenyl)propan-2-yl]-4-methylbenzene-1,3-diamine is sourced from PubChem (CID 55140908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).