N-[2-(4-fluorophenyl)ethyl]-2-methylbutane-1,4-diamine

C13H21FN2 — CID 115202719

IUPACN-[2-(4-fluorophenyl)ethyl]-2-methylbutane-1,4-diamine
SMILESCC(CCN)CNCCc1ccc(F)cc1
InChIInChI=1S/C13H21FN2/c1-11(6-8-15)10-16-9-7-12-2-4-13(14)5-3-12/h2-5,11,16H,6-10,15H2,1H3
InChIKeyOIEGKBBOWCDADD-UHFFFAOYSA-N
MW224.32 g/mol
LogP1.94
Rot. Bonds7

About N-[2-(4-fluorophenyl)ethyl]-2-methylbutane-1,4-diamine

N-[2-(4-fluorophenyl)ethyl]-2-methylbutane-1,4-diamine (PubChem CID 115202719) has the molecular formula C13H21FN2 and a molecular weight of 224.32 g/mol. Its IUPAC name is N-[2-(4-fluorophenyl)ethyl]-2-methylbutane-1,4-diamine.

Molecular Properties

Compound NameN-[2-(4-fluorophenyl)ethyl]-2-methylbutane-1,4-diamine
PubChem CID115202719
Molecular FormulaC13H21FN2
Molecular Weight224.32 g/mol
Exact Mass224.17
IUPAC NameN-[2-(4-fluorophenyl)ethyl]-2-methylbutane-1,4-diamine
SMILESCC(CCN)CNCCc1ccc(F)cc1
InChIInChI=1S/C13H21FN2/c1-11(6-8-15)10-16-9-7-12-2-4-13(14)5-3-12/h2-5,11,16H,6-10,15H2,1H3
InChIKeyOIEGKBBOWCDADD-UHFFFAOYSA-N
XLogP1.94
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3-fluorophenyl)ethyl]-2-methylbutane-1,4-diamine
CID 115202786
N-[2-(3-chloro-4-fluorophenyl)ethyl]-2-methylbutane-1,4-diamine
CID 115202766
3-[2-(4-fluorophenyl)ethylamino]-2-methylpropanoic acid
CID 43538395
4-(4-fluorophenyl)-3-methylbutan-1-amine
CID 79003663
1-[2-(4-fluorophenyl)ethylamino]butan-2-ol
CID 60886872
4-(2,4-difluorophenyl)-2-methyl-N-propylbutan-1-amine
CID 64664987
2-methyl-N'-[2-(4-propan-2-ylphenyl)ethyl]propane-1,3-diamine
CID 115198696
N-[2-(4-fluorophenyl)ethyl]-N,2-dimethylbutane-1,4-diamine
CID 115202816
N-[2-(4-methoxy-3,5-dimethylphenyl)ethyl]-2-methylbutane-1,4-diamine
CID 115202794
N-[2-(2,5-dimethylphenyl)ethyl]-2-methylbutane-1,4-diamine
CID 115202717
N-[2-(furan-2-yl)ethyl]-2-methylbutane-1,4-diamine
CID 80544345
1-[2-(4-fluorophenyl)ethylamino]-3-propan-2-yloxypropan-2-ol
CID 60632265

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-fluorophenyl)ethyl]-2-methylbutane-1,4-diamine?
The IUPAC name of N-[2-(4-fluorophenyl)ethyl]-2-methylbutane-1,4-diamine (CID 115202719) is N-[2-(4-fluorophenyl)ethyl]-2-methylbutane-1,4-diamine.
What is the SMILES notation for N-[2-(4-fluorophenyl)ethyl]-2-methylbutane-1,4-diamine?
The canonical SMILES for N-[2-(4-fluorophenyl)ethyl]-2-methylbutane-1,4-diamine is CC(CCN)CNCCc1ccc(F)cc1.
What is the InChIKey of N-[2-(4-fluorophenyl)ethyl]-2-methylbutane-1,4-diamine?
The InChIKey is OIEGKBBOWCDADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2/c1-11(6-8-15)10-16-9-7-12-2-4-13(14)5-3-12/h2-5,11,16H,6-10,15H2,1H3.
What are the key properties of N-[2-(4-fluorophenyl)ethyl]-2-methylbutane-1,4-diamine?
N-[2-(4-fluorophenyl)ethyl]-2-methylbutane-1,4-diamine has a molecular weight of 224.32 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-fluorophenyl)ethyl]-2-methylbutane-1,4-diamine is sourced from PubChem (CID 115202719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).