N-methyl-N-pentyl-1-[2-(trifluoromethoxy)phenyl]ethane-1,2-diamine

C15H23F3N2O — CID 43294611

IUPACN-methyl-N-pentyl-1-[2-(trifluoromethoxy)phenyl]ethane-1,2-diamine
SMILESCCCCCN(C)C(CN)c1ccccc1OC(F)(F)F
InChIInChI=1S/C15H23F3N2O/c1-3-4-7-10-20(2)13(11-19)12-8-5-6-9-14(12)21-15(16,17)18/h5-6,8-9,13H,3-4,7,10-11,19H2,1-2H3
InChIKeyIIXJQGHNTCHUGA-UHFFFAOYSA-N
MW304.36 g/mol
LogP3.71
Rot. Bonds8

About N-methyl-N-pentyl-1-[2-(trifluoromethoxy)phenyl]ethane-1,2-diamine

N-methyl-N-pentyl-1-[2-(trifluoromethoxy)phenyl]ethane-1,2-diamine (PubChem CID 43294611) has the molecular formula C15H23F3N2O and a molecular weight of 304.36 g/mol. Its IUPAC name is N-methyl-N-pentyl-1-[2-(trifluoromethoxy)phenyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-methyl-N-pentyl-1-[2-(trifluoromethoxy)phenyl]ethane-1,2-diamine
PubChem CID43294611
Molecular FormulaC15H23F3N2O
Molecular Weight304.36 g/mol
Exact Mass304.18
IUPAC NameN-methyl-N-pentyl-1-[2-(trifluoromethoxy)phenyl]ethane-1,2-diamine
SMILESCCCCCN(C)C(CN)c1ccccc1OC(F)(F)F
InChIInChI=1S/C15H23F3N2O/c1-3-4-7-10-20(2)13(11-19)12-8-5-6-9-14(12)21-15(16,17)18/h5-6,8-9,13H,3-4,7,10-11,19H2,1-2H3
InChIKeyIIXJQGHNTCHUGA-UHFFFAOYSA-N
XLogP3.71
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(difluoromethoxy)phenyl]-N-methyl-N-pentylethane-1,2-diamine
CID 43294708
1-(2-methoxyphenyl)-N-methyl-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 60890601
N'-[2-amino-1-(2-bromophenyl)ethyl]-N,N,N'-trimethylpropane-1,3-diamine
CID 63693386
1-(5-bromo-2-methoxyphenyl)-N-butyl-N-methylethane-1,2-diamine
CID 43141158
N-methyl-N-pentyl-1-(4-propan-2-ylphenyl)ethane-1,2-diamine
CID 43294635
N-butyl-N-ethyl-1-(2-propan-2-yloxyphenyl)ethane-1,2-diamine
CID 82043559
1-(1-propoxyethyl)-2-(trifluoromethoxy)benzene
CID 67813246
1-(furan-3-yl)-N-methyl-N-pentylethane-1,2-diamine
CID 63208199
ethyl (3R)-3-amino-2-fluoro-3-[2-(trifluoromethoxy)phenyl]propanoate;hydrochloride
CID 171243069
ethyl 2-fluoro-3-hydroxy-3-[2-(trifluoromethoxy)phenyl]propanoate
CID 79366819
5-[[2-amino-1-(2-chlorophenyl)ethyl]-methylamino]pentan-1-ol
CID 107198381
1-butan-2-yl-2-(trifluoromethoxy)benzene;ethane
CID 142580959

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-pentyl-1-[2-(trifluoromethoxy)phenyl]ethane-1,2-diamine?
The IUPAC name of N-methyl-N-pentyl-1-[2-(trifluoromethoxy)phenyl]ethane-1,2-diamine (CID 43294611) is N-methyl-N-pentyl-1-[2-(trifluoromethoxy)phenyl]ethane-1,2-diamine.
What is the SMILES notation for N-methyl-N-pentyl-1-[2-(trifluoromethoxy)phenyl]ethane-1,2-diamine?
The canonical SMILES for N-methyl-N-pentyl-1-[2-(trifluoromethoxy)phenyl]ethane-1,2-diamine is CCCCCN(C)C(CN)c1ccccc1OC(F)(F)F.
What is the InChIKey of N-methyl-N-pentyl-1-[2-(trifluoromethoxy)phenyl]ethane-1,2-diamine?
The InChIKey is IIXJQGHNTCHUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N2O/c1-3-4-7-10-20(2)13(11-19)12-8-5-6-9-14(12)21-15(16,17)18/h5-6,8-9,13H,3-4,7,10-11,19H2,1-2H3.
What are the key properties of N-methyl-N-pentyl-1-[2-(trifluoromethoxy)phenyl]ethane-1,2-diamine?
N-methyl-N-pentyl-1-[2-(trifluoromethoxy)phenyl]ethane-1,2-diamine has a molecular weight of 304.36 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-pentyl-1-[2-(trifluoromethoxy)phenyl]ethane-1,2-diamine is sourced from PubChem (CID 43294611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).