N',N'-diethyl-N-[(2-fluorophenyl)methyl]propane-1,3-diamine

C14H23FN2 — CID 4648996

IUPACN',N'-diethyl-N-[(2-fluorophenyl)methyl]propane-1,3-diamine
SMILESCCN(CC)CCCNCc1ccccc1F
InChIInChI=1S/C14H23FN2/c1-3-17(4-2)11-7-10-16-12-13-8-5-6-9-14(13)15/h5-6,8-9,16H,3-4,7,10-12H2,1-2H3
InChIKeyJKRPRDGVVPWKEJ-UHFFFAOYSA-N
MW238.35 g/mol
LogP2.65
Rot. Bonds8

About N',N'-diethyl-N-[(2-fluorophenyl)methyl]propane-1,3-diamine

N',N'-diethyl-N-[(2-fluorophenyl)methyl]propane-1,3-diamine (PubChem CID 4648996) has the molecular formula C14H23FN2 and a molecular weight of 238.35 g/mol. Its IUPAC name is N',N'-diethyl-N-[(2-fluorophenyl)methyl]propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-diethyl-N-[(2-fluorophenyl)methyl]propane-1,3-diamine
PubChem CID4648996
Molecular FormulaC14H23FN2
Molecular Weight238.35 g/mol
Exact Mass238.18
IUPAC NameN',N'-diethyl-N-[(2-fluorophenyl)methyl]propane-1,3-diamine
SMILESCCN(CC)CCCNCc1ccccc1F
InChIInChI=1S/C14H23FN2/c1-3-17(4-2)11-7-10-16-12-13-8-5-6-9-14(13)15/h5-6,8-9,16H,3-4,7,10-12H2,1-2H3
InChIKeyJKRPRDGVVPWKEJ-UHFFFAOYSA-N
XLogP2.65
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.35
LogP ≤ 52.65
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

Plerixafor
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CID 7669
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CID 5963
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CID 7681
N-Benzylphenethylamine
CID 65055
1-Benzylpiperazine
CID 75994
N-ethyl-1-phenylcyclohexanamine
CID 16622
Dibenzylamine
CID 7656
Benzathine
CID 8793
Benzyl triethylammonium chloride
CID 66133
Isopropylbenzylamine
CID 66024
N-Ethylbenzylamine
CID 84352

Frequently Asked Questions

What is the IUPAC name of N',N'-diethyl-N-[(2-fluorophenyl)methyl]propane-1,3-diamine?
The IUPAC name of N',N'-diethyl-N-[(2-fluorophenyl)methyl]propane-1,3-diamine (CID 4648996) is N',N'-diethyl-N-[(2-fluorophenyl)methyl]propane-1,3-diamine.
What is the SMILES notation for N',N'-diethyl-N-[(2-fluorophenyl)methyl]propane-1,3-diamine?
The canonical SMILES for N',N'-diethyl-N-[(2-fluorophenyl)methyl]propane-1,3-diamine is CCN(CC)CCCNCc1ccccc1F.
What is the InChIKey of N',N'-diethyl-N-[(2-fluorophenyl)methyl]propane-1,3-diamine?
The InChIKey is JKRPRDGVVPWKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FN2/c1-3-17(4-2)11-7-10-16-12-13-8-5-6-9-14(13)15/h5-6,8-9,16H,3-4,7,10-12H2,1-2H3.
What are the key properties of N',N'-diethyl-N-[(2-fluorophenyl)methyl]propane-1,3-diamine?
N',N'-diethyl-N-[(2-fluorophenyl)methyl]propane-1,3-diamine has a molecular weight of 238.35 g/mol, XLogP of 2.65, 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-[(2-fluorophenyl)methyl]propane-1,3-diamine is sourced from PubChem (CID 4648996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).