1-N-[[2-amino-5-(trifluoromethoxy)phenyl]methoxymethyl]-1-N',1-N'-dimethylpropane-1,1-diamine

C14H22F3N3O2 — CID 162548667

IUPAC1-N-[[2-amino-5-(trifluoromethoxy)phenyl]methoxymethyl]-1-N',1-N'-dimethylpropane-1,1-diamine
SMILESCCC(NCOCc1cc(OC(F)(F)F)ccc1N)N(C)C
InChIInChI=1S/C14H22F3N3O2/c1-4-13(20(2)3)19-9-21-8-10-7-11(5-6-12(10)18)22-14(15,16)17/h5-7,13,19H,4,8-9,18H2,1-3H3
InChIKeyHLSCMTHUYIXMAW-UHFFFAOYSA-N
MW321.34 g/mol
LogP2.53
Rot. Bonds8

About 1-N-[[2-amino-5-(trifluoromethoxy)phenyl]methoxymethyl]-1-N',1-N'-dimethylpropane-1,1-diamine

1-N-[[2-amino-5-(trifluoromethoxy)phenyl]methoxymethyl]-1-N',1-N'-dimethylpropane-1,1-diamine (PubChem CID 162548667) has the molecular formula C14H22F3N3O2 and a molecular weight of 321.34 g/mol. Its IUPAC name is 1-N-[[2-amino-5-(trifluoromethoxy)phenyl]methoxymethyl]-1-N',1-N'-dimethylpropane-1,1-diamine.

Molecular Properties

Compound Name1-N-[[2-amino-5-(trifluoromethoxy)phenyl]methoxymethyl]-1-N',1-N'-dimethylpropane-1,1-diamine
PubChem CID162548667
Molecular FormulaC14H22F3N3O2
Molecular Weight321.34 g/mol
Exact Mass321.17
IUPAC Name1-N-[[2-amino-5-(trifluoromethoxy)phenyl]methoxymethyl]-1-N',1-N'-dimethylpropane-1,1-diamine
SMILESCCC(NCOCc1cc(OC(F)(F)F)ccc1N)N(C)C
InChIInChI=1S/C14H22F3N3O2/c1-4-13(20(2)3)19-9-21-8-10-7-11(5-6-12(10)18)22-14(15,16)17/h5-7,13,19H,4,8-9,18H2,1-3H3
InChIKeyHLSCMTHUYIXMAW-UHFFFAOYSA-N
XLogP2.53
TPSA59.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(1-aminopropyl)-4-(trifluoromethoxy)aniline
CID 112541231
2-(bromomethyl)-4-(trifluoromethoxy)aniline
CID 119013247
2-(3-aminopropyl)-4-(trifluoromethoxy)aniline
CID 170867746
1-N,1-N-dimethyl-4-(trifluoromethoxy)benzene-1,2-diamine
CID 171121684
2-[3-(4-methylpiperazin-1-yl)propyl]-4-(trifluoromethoxy)aniline
CID 170863398
2-[(2-phenylhydrazinyl)methyl]-4-(trifluoromethoxy)aniline
CID 169386987
2-methyl-1-propyl-4-(trifluoromethoxy)benzene
CID 118269891
2-(chloromethyl)-1-ethyl-4-(trifluoromethoxy)benzene
CID 170998693
1-[2,5-bis(trifluoromethoxy)phenyl]propan-1-amine
CID 139965810
N-butan-2-yl-N-methyl-3-(trifluoromethoxy)aniline
CID 142120917
1-[2-bromo-5-(trifluoromethoxy)phenyl]propan-1-amine
CID 83988951
1-[2-methoxy-4-(trifluoromethoxy)phenyl]butan-2-amine;hydrochloride
CID 170889486

Frequently Asked Questions

What is the IUPAC name of 1-N-[[2-amino-5-(trifluoromethoxy)phenyl]methoxymethyl]-1-N',1-N'-dimethylpropane-1,1-diamine?
The IUPAC name of 1-N-[[2-amino-5-(trifluoromethoxy)phenyl]methoxymethyl]-1-N',1-N'-dimethylpropane-1,1-diamine (CID 162548667) is 1-N-[[2-amino-5-(trifluoromethoxy)phenyl]methoxymethyl]-1-N',1-N'-dimethylpropane-1,1-diamine.
What is the SMILES notation for 1-N-[[2-amino-5-(trifluoromethoxy)phenyl]methoxymethyl]-1-N',1-N'-dimethylpropane-1,1-diamine?
The canonical SMILES for 1-N-[[2-amino-5-(trifluoromethoxy)phenyl]methoxymethyl]-1-N',1-N'-dimethylpropane-1,1-diamine is CCC(NCOCc1cc(OC(F)(F)F)ccc1N)N(C)C.
What is the InChIKey of 1-N-[[2-amino-5-(trifluoromethoxy)phenyl]methoxymethyl]-1-N',1-N'-dimethylpropane-1,1-diamine?
The InChIKey is HLSCMTHUYIXMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F3N3O2/c1-4-13(20(2)3)19-9-21-8-10-7-11(5-6-12(10)18)22-14(15,16)17/h5-7,13,19H,4,8-9,18H2,1-3H3.
What are the key properties of 1-N-[[2-amino-5-(trifluoromethoxy)phenyl]methoxymethyl]-1-N',1-N'-dimethylpropane-1,1-diamine?
1-N-[[2-amino-5-(trifluoromethoxy)phenyl]methoxymethyl]-1-N',1-N'-dimethylpropane-1,1-diamine has a molecular weight of 321.34 g/mol, XLogP of 2.53, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[[2-amino-5-(trifluoromethoxy)phenyl]methoxymethyl]-1-N',1-N'-dimethylpropane-1,1-diamine is sourced from PubChem (CID 162548667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).