3-[2-hydroxy-3-(pyrrol-1-ylamino)propoxy]benzonitrile

C14H15N3O2 — CID 79100947

IUPAC3-[2-hydroxy-3-(pyrrol-1-ylamino)propoxy]benzonitrile
SMILESN#Cc1cccc(OCC(O)CNn2cccc2)c1
InChIInChI=1S/C14H15N3O2/c15-9-12-4-3-5-14(8-12)19-11-13(18)10-16-17-6-1-2-7-17/h1-8,13,16,18H,10-11H2
InChIKeyMOXKEHFOJABKDP-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.34
Rot. Bonds6

About 3-[2-hydroxy-3-(pyrrol-1-ylamino)propoxy]benzonitrile

3-[2-hydroxy-3-(pyrrol-1-ylamino)propoxy]benzonitrile (PubChem CID 79100947) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 3-[2-hydroxy-3-(pyrrol-1-ylamino)propoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-hydroxy-3-(pyrrol-1-ylamino)propoxy]benzonitrile
PubChem CID79100947
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name3-[2-hydroxy-3-(pyrrol-1-ylamino)propoxy]benzonitrile
SMILESN#Cc1cccc(OCC(O)CNn2cccc2)c1
InChIInChI=1S/C14H15N3O2/c15-9-12-4-3-5-14(8-12)19-11-13(18)10-16-17-6-1-2-7-17/h1-8,13,16,18H,10-11H2
InChIKeyMOXKEHFOJABKDP-UHFFFAOYSA-N
XLogP1.34
TPSA70.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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3-[2-hydroxy-3-(2-pyrrolidin-1-ylethylamino)propoxy]benzonitrile
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3-[3-(cyclopentyloxyamino)-2-hydroxypropoxy]benzonitrile
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3-(2-hydroxypropoxy)benzonitrile
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3-[2-hydroxy-3-(oxan-4-ylmethylamino)propoxy]benzonitrile
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3-[3-(furan-2-ylmethylamino)-2-hydroxypropoxy]benzonitrile
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3-(2-hydroxy-3-piperidin-1-ylpropoxy)benzonitrile
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1-(4-chloro-3-methylphenoxy)-3-(pyrrol-1-ylamino)propan-2-ol
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Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-(pyrrol-1-ylamino)propoxy]benzonitrile?
The IUPAC name of 3-[2-hydroxy-3-(pyrrol-1-ylamino)propoxy]benzonitrile (CID 79100947) is 3-[2-hydroxy-3-(pyrrol-1-ylamino)propoxy]benzonitrile.
What is the SMILES notation for 3-[2-hydroxy-3-(pyrrol-1-ylamino)propoxy]benzonitrile?
The canonical SMILES for 3-[2-hydroxy-3-(pyrrol-1-ylamino)propoxy]benzonitrile is N#Cc1cccc(OCC(O)CNn2cccc2)c1.
What is the InChIKey of 3-[2-hydroxy-3-(pyrrol-1-ylamino)propoxy]benzonitrile?
The InChIKey is MOXKEHFOJABKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c15-9-12-4-3-5-14(8-12)19-11-13(18)10-16-17-6-1-2-7-17/h1-8,13,16,18H,10-11H2.
What are the key properties of 3-[2-hydroxy-3-(pyrrol-1-ylamino)propoxy]benzonitrile?
3-[2-hydroxy-3-(pyrrol-1-ylamino)propoxy]benzonitrile has a molecular weight of 257.29 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-3-(pyrrol-1-ylamino)propoxy]benzonitrile is sourced from PubChem (CID 79100947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).