3-(3-fluorophenyl)-2-methyl-2-N-pent-3-ynylpropane-1,2-diamine

C15H21FN2 — CID 114831761

IUPAC3-(3-fluorophenyl)-2-methyl-2-N-pent-3-ynylpropane-1,2-diamine
SMILESCC#CCCNC(C)(CN)Cc1cccc(F)c1
InChIInChI=1S/C15H21FN2/c1-3-4-5-9-18-15(2,12-17)11-13-7-6-8-14(16)10-13/h6-8,10,18H,5,9,11-12,17H2,1-2H3
InChIKeyOIBNFQGRSUVGQX-UHFFFAOYSA-N
MW248.34 g/mol
LogP2.09
Rot. Bonds6

About 3-(3-fluorophenyl)-2-methyl-2-N-pent-3-ynylpropane-1,2-diamine

3-(3-fluorophenyl)-2-methyl-2-N-pent-3-ynylpropane-1,2-diamine (PubChem CID 114831761) has the molecular formula C15H21FN2 and a molecular weight of 248.34 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-2-methyl-2-N-pent-3-ynylpropane-1,2-diamine.

Molecular Properties

Compound Name3-(3-fluorophenyl)-2-methyl-2-N-pent-3-ynylpropane-1,2-diamine
PubChem CID114831761
Molecular FormulaC15H21FN2
Molecular Weight248.34 g/mol
Exact Mass248.17
IUPAC Name3-(3-fluorophenyl)-2-methyl-2-N-pent-3-ynylpropane-1,2-diamine
SMILESCC#CCCNC(C)(CN)Cc1cccc(F)c1
InChIInChI=1S/C15H21FN2/c1-3-4-5-9-18-15(2,12-17)11-13-7-6-8-14(16)10-13/h6-8,10,18H,5,9,11-12,17H2,1-2H3
InChIKeyOIBNFQGRSUVGQX-UHFFFAOYSA-N
XLogP2.09
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-fluorophenyl)-2-methyl-2-N-[2-(2-methylprop-2-enoxy)ethyl]propane-1,2-diamine
CID 114831765
N-[2-(3-fluorophenyl)ethyl]pent-3-yn-1-amine
CID 104806276
3-fluoro-N-pent-3-ynylaniline
CID 104744056
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
2-N-(4-bromo-3-chlorophenyl)-3-(3-fluorophenyl)-2-methylpropane-1,2-diamine
CID 107619429
3-(3-fluorophenyl)-2-methyl-2-N-(3-methylcyclopentyl)propane-1,2-diamine
CID 114831771
azane;1-(2,2-dimethylpropyl)-3-fluorobenzene
CID 174720332
3-(3-fluorophenyl)-2-methyl-2-(2-methylpropylamino)propan-1-ol
CID 114834241
1-(3-fluorophenyl)-2,3-dimethylbutan-2-ol
CID 60798491
1-(3-fluorophenyl)-2-methyl-3-phenylpropan-2-amine
CID 115608470
4-(3-fluorophenyl)-N,3,3-trimethylbutan-1-amine
CID 81022804

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-2-methyl-2-N-pent-3-ynylpropane-1,2-diamine?
The IUPAC name of 3-(3-fluorophenyl)-2-methyl-2-N-pent-3-ynylpropane-1,2-diamine (CID 114831761) is 3-(3-fluorophenyl)-2-methyl-2-N-pent-3-ynylpropane-1,2-diamine.
What is the SMILES notation for 3-(3-fluorophenyl)-2-methyl-2-N-pent-3-ynylpropane-1,2-diamine?
The canonical SMILES for 3-(3-fluorophenyl)-2-methyl-2-N-pent-3-ynylpropane-1,2-diamine is CC#CCCNC(C)(CN)Cc1cccc(F)c1.
What is the InChIKey of 3-(3-fluorophenyl)-2-methyl-2-N-pent-3-ynylpropane-1,2-diamine?
The InChIKey is OIBNFQGRSUVGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2/c1-3-4-5-9-18-15(2,12-17)11-13-7-6-8-14(16)10-13/h6-8,10,18H,5,9,11-12,17H2,1-2H3.
What are the key properties of 3-(3-fluorophenyl)-2-methyl-2-N-pent-3-ynylpropane-1,2-diamine?
3-(3-fluorophenyl)-2-methyl-2-N-pent-3-ynylpropane-1,2-diamine has a molecular weight of 248.34 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-2-methyl-2-N-pent-3-ynylpropane-1,2-diamine is sourced from PubChem (CID 114831761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).