3-(3-fluorophenyl)-2-methyl-2-N-[2-(2-methylprop-2-enoxy)ethyl]propane-1,2-diamine

C16H25FN2O — CID 114831765

IUPAC3-(3-fluorophenyl)-2-methyl-2-N-[2-(2-methylprop-2-enoxy)ethyl]propane-1,2-diamine
SMILESC=C(C)COCCNC(C)(CN)Cc1cccc(F)c1
InChIInChI=1S/C16H25FN2O/c1-13(2)11-20-8-7-19-16(3,12-18)10-14-5-4-6-15(17)9-14/h4-6,9,19H,1,7-8,10-12,18H2,2-3H3
InChIKeyDRRMVLBVTOUDNX-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.27
Rot. Bonds9

About 3-(3-fluorophenyl)-2-methyl-2-N-[2-(2-methylprop-2-enoxy)ethyl]propane-1,2-diamine

3-(3-fluorophenyl)-2-methyl-2-N-[2-(2-methylprop-2-enoxy)ethyl]propane-1,2-diamine (PubChem CID 114831765) has the molecular formula C16H25FN2O and a molecular weight of 280.39 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-2-methyl-2-N-[2-(2-methylprop-2-enoxy)ethyl]propane-1,2-diamine.

Molecular Properties

Compound Name3-(3-fluorophenyl)-2-methyl-2-N-[2-(2-methylprop-2-enoxy)ethyl]propane-1,2-diamine
PubChem CID114831765
Molecular FormulaC16H25FN2O
Molecular Weight280.39 g/mol
Exact Mass280.20
IUPAC Name3-(3-fluorophenyl)-2-methyl-2-N-[2-(2-methylprop-2-enoxy)ethyl]propane-1,2-diamine
SMILESC=C(C)COCCNC(C)(CN)Cc1cccc(F)c1
InChIInChI=1S/C16H25FN2O/c1-13(2)11-20-8-7-19-16(3,12-18)10-14-5-4-6-15(17)9-14/h4-6,9,19H,1,7-8,10-12,18H2,2-3H3
InChIKeyDRRMVLBVTOUDNX-UHFFFAOYSA-N
XLogP2.27
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-fluorophenyl)-2-methyl-2-N-pent-3-ynylpropane-1,2-diamine
CID 114831761
2-N-(2-fluorophenyl)-3-(3-fluorophenyl)-2-methylpropane-1,2-diamine
CID 114831551
2-N-(2-bromophenyl)-3-(3-fluorophenyl)-2-methylpropane-1,2-diamine
CID 114831536
1-(3-fluorophenyl)-2,3-dimethylbut-3-en-2-ol
CID 114833422
3-(3-fluorophenyl)-2-methyl-2-N-(3-methylcyclopentyl)propane-1,2-diamine
CID 114831771
3-(3-fluorophenyl)-2-methyl-2-(2-methylpropylamino)propan-1-ol
CID 114834241
1-(3-fluorophenyl)-2,3-dimethylbutan-2-ol
CID 60798491
2-N-(4-bromo-3-chlorophenyl)-3-(3-fluorophenyl)-2-methylpropane-1,2-diamine
CID 107619429
azane;1-(2,2-dimethylpropyl)-3-fluorobenzene
CID 174720332
6-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]pyridin-2-amine
CID 103768547
3-(3-fluorophenyl)-2-methyl-2-(2-methylanilino)propan-1-ol
CID 114834179
(2S)-2-acetamido-3-(3-fluorophenyl)-2-methylpropanamide
CID 10799935

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-2-methyl-2-N-[2-(2-methylprop-2-enoxy)ethyl]propane-1,2-diamine?
The IUPAC name of 3-(3-fluorophenyl)-2-methyl-2-N-[2-(2-methylprop-2-enoxy)ethyl]propane-1,2-diamine (CID 114831765) is 3-(3-fluorophenyl)-2-methyl-2-N-[2-(2-methylprop-2-enoxy)ethyl]propane-1,2-diamine.
What is the SMILES notation for 3-(3-fluorophenyl)-2-methyl-2-N-[2-(2-methylprop-2-enoxy)ethyl]propane-1,2-diamine?
The canonical SMILES for 3-(3-fluorophenyl)-2-methyl-2-N-[2-(2-methylprop-2-enoxy)ethyl]propane-1,2-diamine is C=C(C)COCCNC(C)(CN)Cc1cccc(F)c1.
What is the InChIKey of 3-(3-fluorophenyl)-2-methyl-2-N-[2-(2-methylprop-2-enoxy)ethyl]propane-1,2-diamine?
The InChIKey is DRRMVLBVTOUDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2O/c1-13(2)11-20-8-7-19-16(3,12-18)10-14-5-4-6-15(17)9-14/h4-6,9,19H,1,7-8,10-12,18H2,2-3H3.
What are the key properties of 3-(3-fluorophenyl)-2-methyl-2-N-[2-(2-methylprop-2-enoxy)ethyl]propane-1,2-diamine?
3-(3-fluorophenyl)-2-methyl-2-N-[2-(2-methylprop-2-enoxy)ethyl]propane-1,2-diamine has a molecular weight of 280.39 g/mol, XLogP of 2.27, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-2-methyl-2-N-[2-(2-methylprop-2-enoxy)ethyl]propane-1,2-diamine is sourced from PubChem (CID 114831765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).