1-(4-fluorophenyl)-N,N'-dimethyl-N'-(oxan-4-ylmethyl)propane-1,3-diamine

C17H27FN2O — CID 63713049

IUPAC1-(4-fluorophenyl)-N,N'-dimethyl-N'-(oxan-4-ylmethyl)propane-1,3-diamine
SMILESCNC(CCN(C)CC1CCOCC1)c1ccc(F)cc1
InChIInChI=1S/C17H27FN2O/c1-19-17(15-3-5-16(18)6-4-15)7-10-20(2)13-14-8-11-21-12-9-14/h3-6,14,17,19H,7-13H2,1-2H3
InChIKeyLTXVMJKMFHPWGT-UHFFFAOYSA-N
MW294.41 g/mol
LogP2.83
Rot. Bonds7

About 1-(4-fluorophenyl)-N,N'-dimethyl-N'-(oxan-4-ylmethyl)propane-1,3-diamine

1-(4-fluorophenyl)-N,N'-dimethyl-N'-(oxan-4-ylmethyl)propane-1,3-diamine (PubChem CID 63713049) has the molecular formula C17H27FN2O and a molecular weight of 294.41 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N,N'-dimethyl-N'-(oxan-4-ylmethyl)propane-1,3-diamine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N,N'-dimethyl-N'-(oxan-4-ylmethyl)propane-1,3-diamine
PubChem CID63713049
Molecular FormulaC17H27FN2O
Molecular Weight294.41 g/mol
Exact Mass294.21
IUPAC Name1-(4-fluorophenyl)-N,N'-dimethyl-N'-(oxan-4-ylmethyl)propane-1,3-diamine
SMILESCNC(CCN(C)CC1CCOCC1)c1ccc(F)cc1
InChIInChI=1S/C17H27FN2O/c1-19-17(15-3-5-16(18)6-4-15)7-10-20(2)13-14-8-11-21-12-9-14/h3-6,14,17,19H,7-13H2,1-2H3
InChIKeyLTXVMJKMFHPWGT-UHFFFAOYSA-N
XLogP2.83
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.41
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N,N'-dimethyl-N'-(oxan-4-ylmethyl)propane-1,3-diamine?
The IUPAC name of 1-(4-fluorophenyl)-N,N'-dimethyl-N'-(oxan-4-ylmethyl)propane-1,3-diamine (CID 63713049) is 1-(4-fluorophenyl)-N,N'-dimethyl-N'-(oxan-4-ylmethyl)propane-1,3-diamine.
What is the SMILES notation for 1-(4-fluorophenyl)-N,N'-dimethyl-N'-(oxan-4-ylmethyl)propane-1,3-diamine?
The canonical SMILES for 1-(4-fluorophenyl)-N,N'-dimethyl-N'-(oxan-4-ylmethyl)propane-1,3-diamine is CNC(CCN(C)CC1CCOCC1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-N,N'-dimethyl-N'-(oxan-4-ylmethyl)propane-1,3-diamine?
The InChIKey is LTXVMJKMFHPWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN2O/c1-19-17(15-3-5-16(18)6-4-15)7-10-20(2)13-14-8-11-21-12-9-14/h3-6,14,17,19H,7-13H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-N,N'-dimethyl-N'-(oxan-4-ylmethyl)propane-1,3-diamine?
1-(4-fluorophenyl)-N,N'-dimethyl-N'-(oxan-4-ylmethyl)propane-1,3-diamine has a molecular weight of 294.41 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N,N'-dimethyl-N'-(oxan-4-ylmethyl)propane-1,3-diamine is sourced from PubChem (CID 63713049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).