1-(2-fluorophenyl)-1-N-(2-methylpropyl)-1-N-pentan-3-ylpropane-1,2-diamine

C18H31FN2 — CID 79489988

IUPAC1-(2-fluorophenyl)-1-N-(2-methylpropyl)-1-N-pentan-3-ylpropane-1,2-diamine
SMILESCCC(CC)N(CC(C)C)C(c1ccccc1F)C(C)N
InChIInChI=1S/C18H31FN2/c1-6-15(7-2)21(12-13(3)4)18(14(5)20)16-10-8-9-11-17(16)19/h8-11,13-15,18H,6-7,12,20H2,1-5H3
InChIKeyLXOAKOYXAKYXAZ-UHFFFAOYSA-N
MW294.46 g/mol
LogP4.36
Rot. Bonds8

About 1-(2-fluorophenyl)-1-N-(2-methylpropyl)-1-N-pentan-3-ylpropane-1,2-diamine

1-(2-fluorophenyl)-1-N-(2-methylpropyl)-1-N-pentan-3-ylpropane-1,2-diamine (PubChem CID 79489988) has the molecular formula C18H31FN2 and a molecular weight of 294.46 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-1-N-(2-methylpropyl)-1-N-pentan-3-ylpropane-1,2-diamine.

Molecular Properties

Compound Name1-(2-fluorophenyl)-1-N-(2-methylpropyl)-1-N-pentan-3-ylpropane-1,2-diamine
PubChem CID79489988
Molecular FormulaC18H31FN2
Molecular Weight294.46 g/mol
Exact Mass294.25
IUPAC Name1-(2-fluorophenyl)-1-N-(2-methylpropyl)-1-N-pentan-3-ylpropane-1,2-diamine
SMILESCCC(CC)N(CC(C)C)C(c1ccccc1F)C(C)N
InChIInChI=1S/C18H31FN2/c1-6-15(7-2)21(12-13(3)4)18(14(5)20)16-10-8-9-11-17(16)19/h8-11,13-15,18H,6-7,12,20H2,1-5H3
InChIKeyLXOAKOYXAKYXAZ-UHFFFAOYSA-N
XLogP4.36
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-1-N-(2-methylpropyl)-1-N-pentan-3-ylpropane-1,2-diamine?
The IUPAC name of 1-(2-fluorophenyl)-1-N-(2-methylpropyl)-1-N-pentan-3-ylpropane-1,2-diamine (CID 79489988) is 1-(2-fluorophenyl)-1-N-(2-methylpropyl)-1-N-pentan-3-ylpropane-1,2-diamine.
What is the SMILES notation for 1-(2-fluorophenyl)-1-N-(2-methylpropyl)-1-N-pentan-3-ylpropane-1,2-diamine?
The canonical SMILES for 1-(2-fluorophenyl)-1-N-(2-methylpropyl)-1-N-pentan-3-ylpropane-1,2-diamine is CCC(CC)N(CC(C)C)C(c1ccccc1F)C(C)N.
What is the InChIKey of 1-(2-fluorophenyl)-1-N-(2-methylpropyl)-1-N-pentan-3-ylpropane-1,2-diamine?
The InChIKey is LXOAKOYXAKYXAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31FN2/c1-6-15(7-2)21(12-13(3)4)18(14(5)20)16-10-8-9-11-17(16)19/h8-11,13-15,18H,6-7,12,20H2,1-5H3.
What are the key properties of 1-(2-fluorophenyl)-1-N-(2-methylpropyl)-1-N-pentan-3-ylpropane-1,2-diamine?
1-(2-fluorophenyl)-1-N-(2-methylpropyl)-1-N-pentan-3-ylpropane-1,2-diamine has a molecular weight of 294.46 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-1-N-(2-methylpropyl)-1-N-pentan-3-ylpropane-1,2-diamine is sourced from PubChem (CID 79489988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).