3-N-[1-(4-fluorophenyl)propan-2-yl]-5-methylbenzene-1,3-diamine

C16H19FN2 — CID 112647737

IUPAC3-N-[1-(4-fluorophenyl)propan-2-yl]-5-methylbenzene-1,3-diamine
SMILESCc1cc(N)cc(NC(C)Cc2ccc(F)cc2)c1
InChIInChI=1S/C16H19FN2/c1-11-7-15(18)10-16(8-11)19-12(2)9-13-3-5-14(17)6-4-13/h3-8,10,12,19H,9,18H2,1-2H3
InChIKeyCCHFYTCTCPDQPW-UHFFFAOYSA-N
MW258.34 g/mol
LogP3.76
Rot. Bonds4

About 3-N-[1-(4-fluorophenyl)propan-2-yl]-5-methylbenzene-1,3-diamine

3-N-[1-(4-fluorophenyl)propan-2-yl]-5-methylbenzene-1,3-diamine (PubChem CID 112647737) 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]-5-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[1-(4-fluorophenyl)propan-2-yl]-5-methylbenzene-1,3-diamine
PubChem CID112647737
Molecular FormulaC16H19FN2
Molecular Weight258.34 g/mol
Exact Mass258.15
IUPAC Name3-N-[1-(4-fluorophenyl)propan-2-yl]-5-methylbenzene-1,3-diamine
SMILESCc1cc(N)cc(NC(C)Cc2ccc(F)cc2)c1
InChIInChI=1S/C16H19FN2/c1-11-7-15(18)10-16(8-11)19-12(2)9-13-3-5-14(17)6-4-13/h3-8,10,12,19H,9,18H2,1-2H3
InChIKeyCCHFYTCTCPDQPW-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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Frequently Asked Questions

What is the IUPAC name of 3-N-[1-(4-fluorophenyl)propan-2-yl]-5-methylbenzene-1,3-diamine?
The IUPAC name of 3-N-[1-(4-fluorophenyl)propan-2-yl]-5-methylbenzene-1,3-diamine (CID 112647737) is 3-N-[1-(4-fluorophenyl)propan-2-yl]-5-methylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-[1-(4-fluorophenyl)propan-2-yl]-5-methylbenzene-1,3-diamine?
The canonical SMILES for 3-N-[1-(4-fluorophenyl)propan-2-yl]-5-methylbenzene-1,3-diamine is Cc1cc(N)cc(NC(C)Cc2ccc(F)cc2)c1.
What is the InChIKey of 3-N-[1-(4-fluorophenyl)propan-2-yl]-5-methylbenzene-1,3-diamine?
The InChIKey is CCHFYTCTCPDQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2/c1-11-7-15(18)10-16(8-11)19-12(2)9-13-3-5-14(17)6-4-13/h3-8,10,12,19H,9,18H2,1-2H3.
What are the key properties of 3-N-[1-(4-fluorophenyl)propan-2-yl]-5-methylbenzene-1,3-diamine?
3-N-[1-(4-fluorophenyl)propan-2-yl]-5-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]-5-methylbenzene-1,3-diamine is sourced from PubChem (CID 112647737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).