3-[(4-hydroxy-3,5-dimethoxyphenyl)methylamino]pentanenitrile

C14H20N2O3 — CID 62646050

IUPAC3-[(4-hydroxy-3,5-dimethoxyphenyl)methylamino]pentanenitrile
SMILESCCC(CC#N)NCc1cc(OC)c(O)c(OC)c1
InChIInChI=1S/C14H20N2O3/c1-4-11(5-6-15)16-9-10-7-12(18-2)14(17)13(8-10)19-3/h7-8,11,16-17H,4-5,9H2,1-3H3
InChIKeyNNMOLTSUVMJTIM-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.19
Rot. Bonds7

About 3-[(4-hydroxy-3,5-dimethoxyphenyl)methylamino]pentanenitrile

3-[(4-hydroxy-3,5-dimethoxyphenyl)methylamino]pentanenitrile (PubChem CID 62646050) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 3-[(4-hydroxy-3,5-dimethoxyphenyl)methylamino]pentanenitrile.

Molecular Properties

Compound Name3-[(4-hydroxy-3,5-dimethoxyphenyl)methylamino]pentanenitrile
PubChem CID62646050
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name3-[(4-hydroxy-3,5-dimethoxyphenyl)methylamino]pentanenitrile
SMILESCCC(CC#N)NCc1cc(OC)c(O)c(OC)c1
InChIInChI=1S/C14H20N2O3/c1-4-11(5-6-15)16-9-10-7-12(18-2)14(17)13(8-10)19-3/h7-8,11,16-17H,4-5,9H2,1-3H3
InChIKeyNNMOLTSUVMJTIM-UHFFFAOYSA-N
XLogP2.19
TPSA74.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylamino]pentanenitrile
CID 62646746
2,6-dimethoxy-4-[(octan-4-ylamino)methyl]phenol
CID 103780342
3-[(2,4-dimethoxyphenyl)methylamino]pentanenitrile
CID 62646215
3-[(3,5-dichloro-2-hydroxyphenyl)methylamino]pentanenitrile
CID 55101793
3-(naphthalen-2-ylmethylamino)pentanenitrile
CID 55101550
3-[[4-(difluoromethyl)phenyl]methylamino]pentanenitrile
CID 113328347
3-[(4-methylsulfanylphenyl)methylamino]pentanenitrile
CID 62646048
3-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]pentanenitrile
CID 62647467
2,6-dimethoxy-4-[(1-thiophen-2-ylpropylamino)methyl]phenol
CID 61057517
3-[(3-propoxyphenyl)methylamino]pentanenitrile
CID 62646062
3-[(4-bromo-3-fluorophenyl)methylamino]pentanenitrile
CID 81436828
(2S)-2-[(3-bromo-4,5-dimethoxyphenyl)methylamino]butan-1-ol
CID 40726282

Frequently Asked Questions

What is the IUPAC name of 3-[(4-hydroxy-3,5-dimethoxyphenyl)methylamino]pentanenitrile?
The IUPAC name of 3-[(4-hydroxy-3,5-dimethoxyphenyl)methylamino]pentanenitrile (CID 62646050) is 3-[(4-hydroxy-3,5-dimethoxyphenyl)methylamino]pentanenitrile.
What is the SMILES notation for 3-[(4-hydroxy-3,5-dimethoxyphenyl)methylamino]pentanenitrile?
The canonical SMILES for 3-[(4-hydroxy-3,5-dimethoxyphenyl)methylamino]pentanenitrile is CCC(CC#N)NCc1cc(OC)c(O)c(OC)c1.
What is the InChIKey of 3-[(4-hydroxy-3,5-dimethoxyphenyl)methylamino]pentanenitrile?
The InChIKey is NNMOLTSUVMJTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-4-11(5-6-15)16-9-10-7-12(18-2)14(17)13(8-10)19-3/h7-8,11,16-17H,4-5,9H2,1-3H3.
What are the key properties of 3-[(4-hydroxy-3,5-dimethoxyphenyl)methylamino]pentanenitrile?
3-[(4-hydroxy-3,5-dimethoxyphenyl)methylamino]pentanenitrile has a molecular weight of 264.32 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-hydroxy-3,5-dimethoxyphenyl)methylamino]pentanenitrile is sourced from PubChem (CID 62646050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).