N-[2-(3-fluorophenyl)ethyl]-2-methylbutane-1,4-diamine

C13H21FN2 — CID 115202786

IUPACN-[2-(3-fluorophenyl)ethyl]-2-methylbutane-1,4-diamine
SMILESCC(CCN)CNCCc1cccc(F)c1
InChIInChI=1S/C13H21FN2/c1-11(5-7-15)10-16-8-6-12-3-2-4-13(14)9-12/h2-4,9,11,16H,5-8,10,15H2,1H3
InChIKeyWJEFXYOJRLFBKJ-UHFFFAOYSA-N
MW224.32 g/mol
LogP1.94
Rot. Bonds7

About N-[2-(3-fluorophenyl)ethyl]-2-methylbutane-1,4-diamine

N-[2-(3-fluorophenyl)ethyl]-2-methylbutane-1,4-diamine (PubChem CID 115202786) has the molecular formula C13H21FN2 and a molecular weight of 224.32 g/mol. Its IUPAC name is N-[2-(3-fluorophenyl)ethyl]-2-methylbutane-1,4-diamine.

Molecular Properties

Compound NameN-[2-(3-fluorophenyl)ethyl]-2-methylbutane-1,4-diamine
PubChem CID115202786
Molecular FormulaC13H21FN2
Molecular Weight224.32 g/mol
Exact Mass224.17
IUPAC NameN-[2-(3-fluorophenyl)ethyl]-2-methylbutane-1,4-diamine
SMILESCC(CCN)CNCCc1cccc(F)c1
InChIInChI=1S/C13H21FN2/c1-11(5-7-15)10-16-8-6-12-3-2-4-13(14)9-12/h2-4,9,11,16H,5-8,10,15H2,1H3
InChIKeyWJEFXYOJRLFBKJ-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-(4-fluorophenyl)ethyl]-2-methylbutane-1,4-diamine
CID 115202719
4-(3-fluorophenyl)-2-methyl-N-propylbutan-1-amine
CID 64666671
N-[2-(3-chloro-4-fluorophenyl)ethyl]-2-methylbutane-1,4-diamine
CID 115202766
N-[2-(3-fluorophenyl)ethyl]-4-methylpentan-1-amine
CID 83157209
5-[3-(3-fluorophenyl)phenyl]-3-methylpentan-1-amine
CID 82542777
methyl 2-[[2-(3-fluorophenyl)ethylamino]methyl]-3-methylbutanoate
CID 115253437
2-ethyl-N-[2-(3-fluorophenyl)ethyl]hexan-1-amine
CID 63488379
2-methyl-N'-[2-(3-methylphenyl)ethyl]propane-1,3-diamine
CID 115198795
N-tert-butyl-4-(3-fluorophenyl)-2-methylbutan-1-amine
CID 64663958
N-[(3-fluorophenyl)methyl]-N,2-dimethylbutane-1,4-diamine
CID 80544158
1-(2,5-difluorophenyl)-2-[2-(3-fluorophenyl)ethylamino]ethanol
CID 60908570
4-[2-(3-fluorophenyl)ethylamino]-2-methylbutanoic acid
CID 115220897

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-fluorophenyl)ethyl]-2-methylbutane-1,4-diamine?
The IUPAC name of N-[2-(3-fluorophenyl)ethyl]-2-methylbutane-1,4-diamine (CID 115202786) is N-[2-(3-fluorophenyl)ethyl]-2-methylbutane-1,4-diamine.
What is the SMILES notation for N-[2-(3-fluorophenyl)ethyl]-2-methylbutane-1,4-diamine?
The canonical SMILES for N-[2-(3-fluorophenyl)ethyl]-2-methylbutane-1,4-diamine is CC(CCN)CNCCc1cccc(F)c1.
What is the InChIKey of N-[2-(3-fluorophenyl)ethyl]-2-methylbutane-1,4-diamine?
The InChIKey is WJEFXYOJRLFBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2/c1-11(5-7-15)10-16-8-6-12-3-2-4-13(14)9-12/h2-4,9,11,16H,5-8,10,15H2,1H3.
What are the key properties of N-[2-(3-fluorophenyl)ethyl]-2-methylbutane-1,4-diamine?
N-[2-(3-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-(3-fluorophenyl)ethyl]-2-methylbutane-1,4-diamine is sourced from PubChem (CID 115202786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).