N'-[(3-chloro-4-fluorophenyl)methyl]-N-methylethane-1,2-diamine;ethane

C14H26ClFN2 — CID 144872416

IUPACN'-[(3-chloro-4-fluorophenyl)methyl]-N-methylethane-1,2-diamine;ethane
SMILESCC.CC.CNCCNCc1ccc(F)c(Cl)c1
InChIInChI=1S/C10H14ClFN2.2C2H6/c1-13-4-5-14-7-8-2-3-10(12)9(11)6-8;2*1-2/h2-3,6,13-14H,4-5,7H2,1H3;2*1-2H3
InChIKeyUYIOCCBYBWSANJ-UHFFFAOYSA-N
MW276.83 g/mol
LogP3.84
Rot. Bonds5

About N'-[(3-chloro-4-fluorophenyl)methyl]-N-methylethane-1,2-diamine;ethane

N'-[(3-chloro-4-fluorophenyl)methyl]-N-methylethane-1,2-diamine;ethane (PubChem CID 144872416) has the molecular formula C14H26ClFN2 and a molecular weight of 276.83 g/mol. Its IUPAC name is N'-[(3-chloro-4-fluorophenyl)methyl]-N-methylethane-1,2-diamine;ethane.

Molecular Properties

Compound NameN'-[(3-chloro-4-fluorophenyl)methyl]-N-methylethane-1,2-diamine;ethane
PubChem CID144872416
Molecular FormulaC14H26ClFN2
Molecular Weight276.83 g/mol
Exact Mass276.18
IUPAC NameN'-[(3-chloro-4-fluorophenyl)methyl]-N-methylethane-1,2-diamine;ethane
SMILESCC.CC.CNCCNCc1ccc(F)c(Cl)c1
InChIInChI=1S/C10H14ClFN2.2C2H6/c1-13-4-5-14-7-8-2-3-10(12)9(11)6-8;2*1-2/h2-3,6,13-14H,4-5,7H2,1H3;2*1-2H3
InChIKeyUYIOCCBYBWSANJ-UHFFFAOYSA-N
XLogP3.84
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.83
LogP ≤ 53.84
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-[(3-chloro-4-fluorophenyl)methyl]-2-(4-chlorophenyl)ethanamine
CID 81143847
N-[(3-chloro-4-fluorophenyl)methyl]ethanamine
CID 62538918
N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-fluoro-4-methylphenyl)methanamine
CID 55244423
3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]butan-1-amine
CID 103041347
(2S)-4-[(3-chloro-4-fluorophenyl)methylamino]butan-2-ol
CID 97053093
N-[(3-chloro-4-fluorophenyl)methyl]-1-(4-fluoro-3-methylphenyl)methanamine
CID 62538091
N'-[(3,5-dichlorophenyl)methyl]-N-methylethane-1,2-diamine
CID 91353491
N-[(3-chloro-4-fluorophenyl)methyl]-2-ethylbutan-1-amine
CID 62537604
N-[(3-chloro-4-fluorophenyl)methyl]-1-(3-chloro-4-methoxyphenyl)methanamine
CID 65021339
N-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutan-1-amine
CID 62538415
N-[(3-chloro-4-fluorophenyl)methyl]-1-(3,4-dimethoxyphenyl)methanamine
CID 60615931
N-[(3-chloro-4-fluorophenyl)methyl]-2-(2-methylpyrazol-3-yl)ethanamine
CID 113442257

Frequently Asked Questions

What is the IUPAC name of N'-[(3-chloro-4-fluorophenyl)methyl]-N-methylethane-1,2-diamine;ethane?
The IUPAC name of N'-[(3-chloro-4-fluorophenyl)methyl]-N-methylethane-1,2-diamine;ethane (CID 144872416) is N'-[(3-chloro-4-fluorophenyl)methyl]-N-methylethane-1,2-diamine;ethane.
What is the SMILES notation for N'-[(3-chloro-4-fluorophenyl)methyl]-N-methylethane-1,2-diamine;ethane?
The canonical SMILES for N'-[(3-chloro-4-fluorophenyl)methyl]-N-methylethane-1,2-diamine;ethane is CC.CC.CNCCNCc1ccc(F)c(Cl)c1.
What is the InChIKey of N'-[(3-chloro-4-fluorophenyl)methyl]-N-methylethane-1,2-diamine;ethane?
The InChIKey is UYIOCCBYBWSANJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClFN2.2C2H6/c1-13-4-5-14-7-8-2-3-10(12)9(11)6-8;2*1-2/h2-3,6,13-14H,4-5,7H2,1H3;2*1-2H3.
What are the key properties of N'-[(3-chloro-4-fluorophenyl)methyl]-N-methylethane-1,2-diamine;ethane?
N'-[(3-chloro-4-fluorophenyl)methyl]-N-methylethane-1,2-diamine;ethane has a molecular weight of 276.83 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-chloro-4-fluorophenyl)methyl]-N-methylethane-1,2-diamine;ethane is sourced from PubChem (CID 144872416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).