1-(4-fluorophenyl)-2-N-methyl-2-N-[(1-methylpyrrolidin-3-yl)methyl]propane-1,2-diamine

C16H26FN3 — CID 107521169

IUPAC1-(4-fluorophenyl)-2-N-methyl-2-N-[(1-methylpyrrolidin-3-yl)methyl]propane-1,2-diamine
SMILESCC(C(N)c1ccc(F)cc1)N(C)CC1CCN(C)C1
InChIInChI=1S/C16H26FN3/c1-12(16(18)14-4-6-15(17)7-5-14)20(3)11-13-8-9-19(2)10-13/h4-7,12-13,16H,8-11,18H2,1-3H3
InChIKeyHLMHCPQCMJNMOP-UHFFFAOYSA-N
MW279.40 g/mol
LogP2.10
Rot. Bonds5

About 1-(4-fluorophenyl)-2-N-methyl-2-N-[(1-methylpyrrolidin-3-yl)methyl]propane-1,2-diamine

1-(4-fluorophenyl)-2-N-methyl-2-N-[(1-methylpyrrolidin-3-yl)methyl]propane-1,2-diamine (PubChem CID 107521169) has the molecular formula C16H26FN3 and a molecular weight of 279.40 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-N-methyl-2-N-[(1-methylpyrrolidin-3-yl)methyl]propane-1,2-diamine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-N-methyl-2-N-[(1-methylpyrrolidin-3-yl)methyl]propane-1,2-diamine
PubChem CID107521169
Molecular FormulaC16H26FN3
Molecular Weight279.40 g/mol
Exact Mass279.21
IUPAC Name1-(4-fluorophenyl)-2-N-methyl-2-N-[(1-methylpyrrolidin-3-yl)methyl]propane-1,2-diamine
SMILESCC(C(N)c1ccc(F)cc1)N(C)CC1CCN(C)C1
InChIInChI=1S/C16H26FN3/c1-12(16(18)14-4-6-15(17)7-5-14)20(3)11-13-8-9-19(2)10-13/h4-7,12-13,16H,8-11,18H2,1-3H3
InChIKeyHLMHCPQCMJNMOP-UHFFFAOYSA-N
XLogP2.10
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.40
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-N-methyl-2-N-[(1-methylpyrrolidin-3-yl)methyl]propane-1,2-diamine?
The IUPAC name of 1-(4-fluorophenyl)-2-N-methyl-2-N-[(1-methylpyrrolidin-3-yl)methyl]propane-1,2-diamine (CID 107521169) is 1-(4-fluorophenyl)-2-N-methyl-2-N-[(1-methylpyrrolidin-3-yl)methyl]propane-1,2-diamine.
What is the SMILES notation for 1-(4-fluorophenyl)-2-N-methyl-2-N-[(1-methylpyrrolidin-3-yl)methyl]propane-1,2-diamine?
The canonical SMILES for 1-(4-fluorophenyl)-2-N-methyl-2-N-[(1-methylpyrrolidin-3-yl)methyl]propane-1,2-diamine is CC(C(N)c1ccc(F)cc1)N(C)CC1CCN(C)C1.
What is the InChIKey of 1-(4-fluorophenyl)-2-N-methyl-2-N-[(1-methylpyrrolidin-3-yl)methyl]propane-1,2-diamine?
The InChIKey is HLMHCPQCMJNMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FN3/c1-12(16(18)14-4-6-15(17)7-5-14)20(3)11-13-8-9-19(2)10-13/h4-7,12-13,16H,8-11,18H2,1-3H3.
What are the key properties of 1-(4-fluorophenyl)-2-N-methyl-2-N-[(1-methylpyrrolidin-3-yl)methyl]propane-1,2-diamine?
1-(4-fluorophenyl)-2-N-methyl-2-N-[(1-methylpyrrolidin-3-yl)methyl]propane-1,2-diamine has a molecular weight of 279.40 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-N-methyl-2-N-[(1-methylpyrrolidin-3-yl)methyl]propane-1,2-diamine is sourced from PubChem (CID 107521169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).