N',N'-diethyl-N-[(4-fluoro-3-methylphenyl)methyl]propane-1,3-diamine

C15H25FN2 — CID 55040345

IUPACN',N'-diethyl-N-[(4-fluoro-3-methylphenyl)methyl]propane-1,3-diamine
SMILESCCN(CC)CCCNCc1ccc(F)c(C)c1
InChIInChI=1S/C15H25FN2/c1-4-18(5-2)10-6-9-17-12-14-7-8-15(16)13(3)11-14/h7-8,11,17H,4-6,9-10,12H2,1-3H3
InChIKeyOWPMCKIVHULYQQ-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.96
Rot. Bonds8

About N',N'-diethyl-N-[(4-fluoro-3-methylphenyl)methyl]propane-1,3-diamine

N',N'-diethyl-N-[(4-fluoro-3-methylphenyl)methyl]propane-1,3-diamine (PubChem CID 55040345) has the molecular formula C15H25FN2 and a molecular weight of 252.38 g/mol. Its IUPAC name is N',N'-diethyl-N-[(4-fluoro-3-methylphenyl)methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-diethyl-N-[(4-fluoro-3-methylphenyl)methyl]propane-1,3-diamine
PubChem CID55040345
Molecular FormulaC15H25FN2
Molecular Weight252.38 g/mol
Exact Mass252.20
IUPAC NameN',N'-diethyl-N-[(4-fluoro-3-methylphenyl)methyl]propane-1,3-diamine
SMILESCCN(CC)CCCNCc1ccc(F)c(C)c1
InChIInChI=1S/C15H25FN2/c1-4-18(5-2)10-6-9-17-12-14-7-8-15(16)13(3)11-14/h7-8,11,17H,4-6,9-10,12H2,1-3H3
InChIKeyOWPMCKIVHULYQQ-UHFFFAOYSA-N
XLogP2.96
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(dimethylamino)-4-fluorophenyl]methyl]-N',N'-diethylpropane-1,3-diamine
CID 84753829
N',N'-diethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]propane-1,3-diamine
CID 43235528
1-[4-(diethylamino)butyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111854346
N-[(4-fluoro-3-methylphenyl)methyl]-3-phenylpropan-1-amine
CID 60705049
N-[(3-chlorophenyl)methyl]-N',N'-diethylpropane-1,3-diamine
CID 4712070
N-[(3-fluoro-4-methylphenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 63646355
3-[(4-fluoro-3-methylphenyl)methylamino]propane-1-sulfonic acid
CID 58691913
N-[(4-fluoro-3-methylphenyl)methyl]-5-methoxypentan-1-amine
CID 113232261
3-cyclopropyl-N-[(4-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 115639477
5-[(4-fluoro-3-methylphenyl)methylamino]pentan-2-one
CID 115236437
N-[(3,4-difluorophenyl)methyl]-1-(4-fluoro-3-methylphenyl)methanamine
CID 55024563
N-[(4-fluoro-3-methylphenyl)methyl]-2-methylsulfanylethanamine
CID 63378460

Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-[(4-fluoro-3-methylphenyl)methyl]propane-1,3-diamine?
The IUPAC name of N',N'-diethyl-N-[(4-fluoro-3-methylphenyl)methyl]propane-1,3-diamine (CID 55040345) is N',N'-diethyl-N-[(4-fluoro-3-methylphenyl)methyl]propane-1,3-diamine.
What is the SMILES notation for N',N'-diethyl-N-[(4-fluoro-3-methylphenyl)methyl]propane-1,3-diamine?
The canonical SMILES for N',N'-diethyl-N-[(4-fluoro-3-methylphenyl)methyl]propane-1,3-diamine is CCN(CC)CCCNCc1ccc(F)c(C)c1.
What is the InChIKey of N',N'-diethyl-N-[(4-fluoro-3-methylphenyl)methyl]propane-1,3-diamine?
The InChIKey is OWPMCKIVHULYQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25FN2/c1-4-18(5-2)10-6-9-17-12-14-7-8-15(16)13(3)11-14/h7-8,11,17H,4-6,9-10,12H2,1-3H3.
What are the key properties of N',N'-diethyl-N-[(4-fluoro-3-methylphenyl)methyl]propane-1,3-diamine?
N',N'-diethyl-N-[(4-fluoro-3-methylphenyl)methyl]propane-1,3-diamine has a molecular weight of 252.38 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-diethyl-N-[(4-fluoro-3-methylphenyl)methyl]propane-1,3-diamine is sourced from PubChem (CID 55040345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).