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

C13H21FN2 — CID 115202153

IUPACN'-[2-(3-fluorophenyl)ethyl]-N-methylbutane-1,4-diamine
SMILESCNCCCCNCCc1cccc(F)c1
InChIInChI=1S/C13H21FN2/c1-15-8-2-3-9-16-10-7-12-5-4-6-13(14)11-12/h4-6,11,15-16H,2-3,7-10H2,1H3
InChIKeyPZVKXUSXBOKSED-UHFFFAOYSA-N
MW224.32 g/mol
LogP1.96
Rot. Bonds8

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

N'-[2-(3-fluorophenyl)ethyl]-N-methylbutane-1,4-diamine (PubChem CID 115202153) has the molecular formula C13H21FN2 and a molecular weight of 224.32 g/mol. Its IUPAC name is N'-[2-(3-fluorophenyl)ethyl]-N-methylbutane-1,4-diamine.

Molecular Properties

Compound NameN'-[2-(3-fluorophenyl)ethyl]-N-methylbutane-1,4-diamine
PubChem CID115202153
Molecular FormulaC13H21FN2
Molecular Weight224.32 g/mol
Exact Mass224.17
IUPAC NameN'-[2-(3-fluorophenyl)ethyl]-N-methylbutane-1,4-diamine
SMILESCNCCCCNCCc1cccc(F)c1
InChIInChI=1S/C13H21FN2/c1-15-8-2-3-9-16-10-7-12-5-4-6-13(14)11-12/h4-6,11,15-16H,2-3,7-10H2,1H3
InChIKeyPZVKXUSXBOKSED-UHFFFAOYSA-N
XLogP1.96
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 51.96
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]-4-methylpentan-1-amine
CID 83157209
N'-[2-(3-bromophenyl)ethyl]-N-methylbutane-1,4-diamine
CID 115202154
N'-[2-(2,4-difluorophenyl)ethyl]-N-methylbutane-1,4-diamine
CID 115202122
N',N'-diethyl-N-[2-(3-fluorophenyl)ethyl]ethane-1,2-diamine
CID 43566239
N-[2-(3-fluorophenyl)ethyl]pent-3-yn-1-amine
CID 104806276
N-[2-[2-(3-fluorophenyl)ethylamino]ethyl]acetamide
CID 103605841
2-(3-fluorophenyl)-N-[2-(4-methoxyphenoxy)ethyl]ethanamine
CID 60697587
2,2,2-trifluoro-N-[2-(3-fluorophenyl)ethyl]ethanamine
CID 43566240
1-[2-(3-fluorophenyl)ethylamino]-2-methylpropan-2-ol
CID 60885285
3,3-diethoxy-N-[2-(3-fluorophenyl)ethyl]propan-1-amine
CID 81093421
4-[2-(3-fluorophenyl)ethylamino]-2-methylbutanoic acid
CID 115220897
N-[2-(3-fluorophenyl)ethyl]-2-(methylamino)acetamide
CID 43566280

Frequently Asked Questions

What is the IUPAC name of N'-[2-(3-fluorophenyl)ethyl]-N-methylbutane-1,4-diamine?
The IUPAC name of N'-[2-(3-fluorophenyl)ethyl]-N-methylbutane-1,4-diamine (CID 115202153) is N'-[2-(3-fluorophenyl)ethyl]-N-methylbutane-1,4-diamine.
What is the SMILES notation for N'-[2-(3-fluorophenyl)ethyl]-N-methylbutane-1,4-diamine?
The canonical SMILES for N'-[2-(3-fluorophenyl)ethyl]-N-methylbutane-1,4-diamine is CNCCCCNCCc1cccc(F)c1.
What is the InChIKey of N'-[2-(3-fluorophenyl)ethyl]-N-methylbutane-1,4-diamine?
The InChIKey is PZVKXUSXBOKSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2/c1-15-8-2-3-9-16-10-7-12-5-4-6-13(14)11-12/h4-6,11,15-16H,2-3,7-10H2,1H3.
What are the key properties of N'-[2-(3-fluorophenyl)ethyl]-N-methylbutane-1,4-diamine?
N'-[2-(3-fluorophenyl)ethyl]-N-methylbutane-1,4-diamine has a molecular weight of 224.32 g/mol, XLogP of 1.96, 8 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]-N-methylbutane-1,4-diamine is sourced from PubChem (CID 115202153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).