4-[4-(hydroxymethyl)-2-methoxyphenoxy]-2-(propan-2-ylamino)butanenitrile

C15H22N2O3 — CID 107744385

IUPAC4-[4-(hydroxymethyl)-2-methoxyphenoxy]-2-(propan-2-ylamino)butanenitrile
SMILESCOc1cc(CO)ccc1OCCC(C#N)NC(C)C
InChIInChI=1S/C15H22N2O3/c1-11(2)17-13(9-16)6-7-20-14-5-4-12(10-18)8-15(14)19-3/h4-5,8,11,13,17-18H,6-7,10H2,1-3H3
InChIKeyDWOCGTGQQYLBFC-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.85
Rot. Bonds8

About 4-[4-(hydroxymethyl)-2-methoxyphenoxy]-2-(propan-2-ylamino)butanenitrile

4-[4-(hydroxymethyl)-2-methoxyphenoxy]-2-(propan-2-ylamino)butanenitrile (PubChem CID 107744385) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 4-[4-(hydroxymethyl)-2-methoxyphenoxy]-2-(propan-2-ylamino)butanenitrile.

Molecular Properties

Compound Name4-[4-(hydroxymethyl)-2-methoxyphenoxy]-2-(propan-2-ylamino)butanenitrile
PubChem CID107744385
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name4-[4-(hydroxymethyl)-2-methoxyphenoxy]-2-(propan-2-ylamino)butanenitrile
SMILESCOc1cc(CO)ccc1OCCC(C#N)NC(C)C
InChIInChI=1S/C15H22N2O3/c1-11(2)17-13(9-16)6-7-20-14-5-4-12(10-18)8-15(14)19-3/h4-5,8,11,13,17-18H,6-7,10H2,1-3H3
InChIKeyDWOCGTGQQYLBFC-UHFFFAOYSA-N
XLogP1.85
TPSA74.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(cyclopropylamino)-3-[4-(hydroxymethyl)-2-methoxyphenoxy]propanenitrile
CID 107744303
2-amino-4-[4-(hydroxymethyl)-2-methoxyphenoxy]butanamide
CID 107744699
4-(2-fluorophenoxy)-2-(propan-2-ylamino)butanenitrile
CID 63027275
[3-methoxy-4-(2-methylpentoxy)phenyl]methanol
CID 55055291
2-ethoxy-4-[4-(hydroxymethyl)-2-methoxyphenoxy]butanoic acid
CID 107744915
4-[4-(hydroxymethyl)phenoxy]-2-(methylamino)butanenitrile
CID 63052980
[3-methoxy-4-(2-phenylethoxy)phenyl]methanol
CID 28562144
[4-methoxy-3-[2-(3-methylbutoxy)ethoxy]phenyl]methanol
CID 61484214
[3-methoxy-4-[2-[(propan-2-ylamino)methyl]prop-2-enoxy]phenyl]methanol
CID 107743674
2-(3-methoxy-4-propoxyphenyl)-2-(propan-2-ylamino)acetonitrile
CID 84816623
2-(4-ethyl-2-methoxyphenoxy)ethanol
CID 67567470
[3-methoxy-4-(3-methylbutoxy)phenyl]methanethiol
CID 123919756

Frequently Asked Questions

What is the IUPAC name of 4-[4-(hydroxymethyl)-2-methoxyphenoxy]-2-(propan-2-ylamino)butanenitrile?
The IUPAC name of 4-[4-(hydroxymethyl)-2-methoxyphenoxy]-2-(propan-2-ylamino)butanenitrile (CID 107744385) is 4-[4-(hydroxymethyl)-2-methoxyphenoxy]-2-(propan-2-ylamino)butanenitrile.
What is the SMILES notation for 4-[4-(hydroxymethyl)-2-methoxyphenoxy]-2-(propan-2-ylamino)butanenitrile?
The canonical SMILES for 4-[4-(hydroxymethyl)-2-methoxyphenoxy]-2-(propan-2-ylamino)butanenitrile is COc1cc(CO)ccc1OCCC(C#N)NC(C)C.
What is the InChIKey of 4-[4-(hydroxymethyl)-2-methoxyphenoxy]-2-(propan-2-ylamino)butanenitrile?
The InChIKey is DWOCGTGQQYLBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-11(2)17-13(9-16)6-7-20-14-5-4-12(10-18)8-15(14)19-3/h4-5,8,11,13,17-18H,6-7,10H2,1-3H3.
What are the key properties of 4-[4-(hydroxymethyl)-2-methoxyphenoxy]-2-(propan-2-ylamino)butanenitrile?
4-[4-(hydroxymethyl)-2-methoxyphenoxy]-2-(propan-2-ylamino)butanenitrile has a molecular weight of 278.35 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(hydroxymethyl)-2-methoxyphenoxy]-2-(propan-2-ylamino)butanenitrile is sourced from PubChem (CID 107744385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).