N-methyl-N-pentan-3-yl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine

C15H23F3N2O — CID 107104622

IUPACN-methyl-N-pentan-3-yl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine
SMILESCCC(CC)N(C)C(CN)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C15H23F3N2O/c1-4-12(5-2)20(3)14(10-19)11-7-6-8-13(9-11)21-15(16,17)18/h6-9,12,14H,4-5,10,19H2,1-3H3
InChIKeyCVIOFDPRDWOUDL-UHFFFAOYSA-N
MW304.36 g/mol
LogP3.71
Rot. Bonds7

About N-methyl-N-pentan-3-yl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine

N-methyl-N-pentan-3-yl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine (PubChem CID 107104622) has the molecular formula C15H23F3N2O and a molecular weight of 304.36 g/mol. Its IUPAC name is N-methyl-N-pentan-3-yl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN-methyl-N-pentan-3-yl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine
PubChem CID107104622
Molecular FormulaC15H23F3N2O
Molecular Weight304.36 g/mol
Exact Mass304.18
IUPAC NameN-methyl-N-pentan-3-yl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine
SMILESCCC(CC)N(C)C(CN)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C15H23F3N2O/c1-4-12(5-2)20(3)14(10-19)11-7-6-8-13(9-11)21-15(16,17)18/h6-9,12,14H,4-5,10,19H2,1-3H3
InChIKeyCVIOFDPRDWOUDL-UHFFFAOYSA-N
XLogP3.71
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
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

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Related Compounds

N-methyl-N-propan-2-yl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine
CID 107104598
N-ethyl-N-methyl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine
CID 107104604
2-(2,2-dimethylhydrazinyl)-2-[3-(trifluoromethoxy)phenyl]ethanamine
CID 107104668
(1S)-2-methyl-1-[3-(trifluoromethoxy)phenyl]butan-1-amine
CID 171229811
N-(2-ethylbutyl)-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine
CID 107104687
2-amino-1-[3-(trifluoromethoxy)phenyl]ethanol;hydrochloride
CID 122199367
2-[fluoro-[3-(trifluoromethoxy)phenyl]methyl]-3-methylbutan-1-amine
CID 107443824
(1R)-2,2,2-trideuterio-1-[3-(trifluoromethoxy)phenyl]ethanamine
CID 156699931
1-(4-methoxyphenyl)-N-methyl-N-pentan-3-ylethane-1,2-diamine
CID 43570775
1-(3-methoxyphenyl)-N-(1-methoxypropan-2-yl)-N-methylethane-1,2-diamine
CID 61453536
N-ethyl-N',N'-dimethyl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine
CID 79093108
3-(diethylamino)-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 107105235

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-pentan-3-yl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine?
The IUPAC name of N-methyl-N-pentan-3-yl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine (CID 107104622) is N-methyl-N-pentan-3-yl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine.
What is the SMILES notation for N-methyl-N-pentan-3-yl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine?
The canonical SMILES for N-methyl-N-pentan-3-yl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine is CCC(CC)N(C)C(CN)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of N-methyl-N-pentan-3-yl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine?
The InChIKey is CVIOFDPRDWOUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N2O/c1-4-12(5-2)20(3)14(10-19)11-7-6-8-13(9-11)21-15(16,17)18/h6-9,12,14H,4-5,10,19H2,1-3H3.
What are the key properties of N-methyl-N-pentan-3-yl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine?
N-methyl-N-pentan-3-yl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine has a molecular weight of 304.36 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-pentan-3-yl-1-[3-(trifluoromethoxy)phenyl]ethane-1,2-diamine is sourced from PubChem (CID 107104622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).