N'-(3-methoxyphenyl)-N'-(3,3,3-trifluoropropyl)propane-1,3-diamine

C13H19F3N2O — CID 64552499

IUPACN'-(3-methoxyphenyl)-N'-(3,3,3-trifluoropropyl)propane-1,3-diamine
SMILESCOc1cccc(N(CCCN)CCC(F)(F)F)c1
InChIInChI=1S/C13H19F3N2O/c1-19-12-5-2-4-11(10-12)18(8-3-7-17)9-6-13(14,15)16/h2,4-5,10H,3,6-9,17H2,1H3
InChIKeyGBCAYOVLYOWLEK-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.80
Rot. Bonds7

About N'-(3-methoxyphenyl)-N'-(3,3,3-trifluoropropyl)propane-1,3-diamine

N'-(3-methoxyphenyl)-N'-(3,3,3-trifluoropropyl)propane-1,3-diamine (PubChem CID 64552499) has the molecular formula C13H19F3N2O and a molecular weight of 276.30 g/mol. Its IUPAC name is N'-(3-methoxyphenyl)-N'-(3,3,3-trifluoropropyl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-(3-methoxyphenyl)-N'-(3,3,3-trifluoropropyl)propane-1,3-diamine
PubChem CID64552499
Molecular FormulaC13H19F3N2O
Molecular Weight276.30 g/mol
Exact Mass276.14
IUPAC NameN'-(3-methoxyphenyl)-N'-(3,3,3-trifluoropropyl)propane-1,3-diamine
SMILESCOc1cccc(N(CCCN)CCC(F)(F)F)c1
InChIInChI=1S/C13H19F3N2O/c1-19-12-5-2-4-11(10-12)18(8-3-7-17)9-6-13(14,15)16/h2,4-5,10H,3,6-9,17H2,1H3
InChIKeyGBCAYOVLYOWLEK-UHFFFAOYSA-N
XLogP2.80
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N'-(3-methoxyphenyl)-N'-(3-methylsulfonylpropyl)propane-1,3-diamine
CID 63190455
N'-(3-methoxyphenyl)-N'-[(6-methyl-2-pyridinyl)methyl]propane-1,3-diamine
CID 79262673
N'-(3-methoxyphenyl)-N'-propan-2-ylpropane-1,3-diamine
CID 43136389
N'-[(3-methoxyphenyl)methyl]-N'-phenylpropane-1,3-diamine
CID 28770483
N'-(3-fluorophenyl)-N'-[(3-methoxyphenyl)methyl]propane-1,3-diamine
CID 28770717
N'-(3-methoxyphenyl)-N'-[2-(1-methylimidazol-2-yl)ethyl]propane-1,3-diamine
CID 114527323
N'-(4-fluorophenyl)-N'-(3,3,3-trifluoropropyl)propane-1,3-diamine
CID 64552293
3-methoxy-N-(2-methylbut-3-yn-2-yl)-N-(3,3,3-trifluoropropyl)aniline
CID 161422915
2-[N-(3-aminopropyl)-3-methoxyanilino]-1-pyrrolidin-1-ylethanone
CID 43136387
methyl N-(3-aminopropyl)-N-(3-methoxyphenyl)carbamate
CID 43136235
N'-(3-methoxyphenyl)-N'-pyridin-4-ylpropane-1,3-diamine
CID 43319003
N'-(5-fluoropyrimidin-2-yl)-N'-(3-methoxyphenyl)propane-1,3-diamine
CID 104606037

Frequently Asked Questions

What is the IUPAC name of N'-(3-methoxyphenyl)-N'-(3,3,3-trifluoropropyl)propane-1,3-diamine?
The IUPAC name of N'-(3-methoxyphenyl)-N'-(3,3,3-trifluoropropyl)propane-1,3-diamine (CID 64552499) is N'-(3-methoxyphenyl)-N'-(3,3,3-trifluoropropyl)propane-1,3-diamine.
What is the SMILES notation for N'-(3-methoxyphenyl)-N'-(3,3,3-trifluoropropyl)propane-1,3-diamine?
The canonical SMILES for N'-(3-methoxyphenyl)-N'-(3,3,3-trifluoropropyl)propane-1,3-diamine is COc1cccc(N(CCCN)CCC(F)(F)F)c1.
What is the InChIKey of N'-(3-methoxyphenyl)-N'-(3,3,3-trifluoropropyl)propane-1,3-diamine?
The InChIKey is GBCAYOVLYOWLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O/c1-19-12-5-2-4-11(10-12)18(8-3-7-17)9-6-13(14,15)16/h2,4-5,10H,3,6-9,17H2,1H3.
What are the key properties of N'-(3-methoxyphenyl)-N'-(3,3,3-trifluoropropyl)propane-1,3-diamine?
N'-(3-methoxyphenyl)-N'-(3,3,3-trifluoropropyl)propane-1,3-diamine has a molecular weight of 276.30 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-methoxyphenyl)-N'-(3,3,3-trifluoropropyl)propane-1,3-diamine is sourced from PubChem (CID 64552499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).