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

C13H21FN2 — CID 94259582

IUPACN'-[2-(4-fluorophenyl)ethyl]-N'-methylbutane-1,4-diamine
SMILESCN(CCCCN)CCc1ccc(F)cc1
InChIInChI=1S/C13H21FN2/c1-16(10-3-2-9-15)11-8-12-4-6-13(14)7-5-12/h4-7H,2-3,8-11,15H2,1H3
InChIKeyUNKBPAHFMUUSMX-UHFFFAOYSA-N
MW224.32 g/mol
LogP2.04
Rot. Bonds7

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

N'-[2-(4-fluorophenyl)ethyl]-N'-methylbutane-1,4-diamine (PubChem CID 94259582) has the molecular formula C13H21FN2 and a molecular weight of 224.32 g/mol. Its IUPAC name is N'-[2-(4-fluorophenyl)ethyl]-N'-methylbutane-1,4-diamine.

Molecular Properties

Compound NameN'-[2-(4-fluorophenyl)ethyl]-N'-methylbutane-1,4-diamine
PubChem CID94259582
Molecular FormulaC13H21FN2
Molecular Weight224.32 g/mol
Exact Mass224.17
IUPAC NameN'-[2-(4-fluorophenyl)ethyl]-N'-methylbutane-1,4-diamine
SMILESCN(CCCCN)CCc1ccc(F)cc1
InChIInChI=1S/C13H21FN2/c1-16(10-3-2-9-15)11-8-12-4-6-13(14)7-5-12/h4-7H,2-3,8-11,15H2,1H3
InChIKeyUNKBPAHFMUUSMX-UHFFFAOYSA-N
XLogP2.04
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 52.04
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'-[2-(3,4-difluorophenyl)ethyl]-N'-methylpropane-1,3-diamine
CID 115197450
6-(4-fluorophenyl)hexan-1-amine
CID 18470415
1-N-[2-(4-fluorophenyl)ethyl]-1-N-methylbutane-1,3-diamine
CID 115199612
N-[2-(4-fluorophenyl)ethyl]-N,2-dimethylbutane-1,4-diamine
CID 115202816
1-N-[2-(4-fluorophenyl)ethyl]-1-N,2-dimethylpropane-1,2-diamine
CID 115136234
1-amino-3-[2-(4-fluorophenyl)ethyl-methylamino]propan-2-ol
CID 115121707
4-[4-[2-(dimethylamino)ethyl]phenyl]butan-1-amine
CID 117314930
4-[3-[(4-fluorophenyl)methyl-methylamino]propyl]aniline
CID 115341840
N'-(3-aminopropyl)-N'-methylbutane-1,4-diamine
CID 13307740
N',N'-dimethylbutane-1,4-diamine;1-fluoro-4-methylsulfanylbenzene
CID 171543343
4-[2-[hexyl(methyl)amino]ethyl]aniline
CID 89126369
1-(4-fluorophenyl)-4-[methyl(2-phenylethyl)amino]butan-1-one
CID 129323215

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-fluorophenyl)ethyl]-N'-methylbutane-1,4-diamine?
The IUPAC name of N'-[2-(4-fluorophenyl)ethyl]-N'-methylbutane-1,4-diamine (CID 94259582) is N'-[2-(4-fluorophenyl)ethyl]-N'-methylbutane-1,4-diamine.
What is the SMILES notation for N'-[2-(4-fluorophenyl)ethyl]-N'-methylbutane-1,4-diamine?
The canonical SMILES for N'-[2-(4-fluorophenyl)ethyl]-N'-methylbutane-1,4-diamine is CN(CCCCN)CCc1ccc(F)cc1.
What is the InChIKey of N'-[2-(4-fluorophenyl)ethyl]-N'-methylbutane-1,4-diamine?
The InChIKey is UNKBPAHFMUUSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2/c1-16(10-3-2-9-15)11-8-12-4-6-13(14)7-5-12/h4-7H,2-3,8-11,15H2,1H3.
What are the key properties of N'-[2-(4-fluorophenyl)ethyl]-N'-methylbutane-1,4-diamine?
N'-[2-(4-fluorophenyl)ethyl]-N'-methylbutane-1,4-diamine has a molecular weight of 224.32 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-fluorophenyl)ethyl]-N'-methylbutane-1,4-diamine is sourced from PubChem (CID 94259582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).