3-[2-hydroxy-3-(4-methoxybutan-2-ylamino)propoxy]benzonitrile

C15H22N2O3 — CID 64604865

IUPAC3-[2-hydroxy-3-(4-methoxybutan-2-ylamino)propoxy]benzonitrile
SMILESCOCCC(C)NCC(O)COc1cccc(C#N)c1
InChIInChI=1S/C15H22N2O3/c1-12(6-7-19-2)17-10-14(18)11-20-15-5-3-4-13(8-15)9-16/h3-5,8,12,14,17-18H,6-7,10-11H2,1-2H3
InChIKeyPFUFGFAWHPBDNP-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.31
Rot. Bonds9

About 3-[2-hydroxy-3-(4-methoxybutan-2-ylamino)propoxy]benzonitrile

3-[2-hydroxy-3-(4-methoxybutan-2-ylamino)propoxy]benzonitrile (PubChem CID 64604865) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-[2-hydroxy-3-(4-methoxybutan-2-ylamino)propoxy]benzonitrile.

Molecular Properties

Compound Name3-[2-hydroxy-3-(4-methoxybutan-2-ylamino)propoxy]benzonitrile
PubChem CID64604865
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name3-[2-hydroxy-3-(4-methoxybutan-2-ylamino)propoxy]benzonitrile
SMILESCOCCC(C)NCC(O)COc1cccc(C#N)c1
InChIInChI=1S/C15H22N2O3/c1-12(6-7-19-2)17-10-14(18)11-20-15-5-3-4-13(8-15)9-16/h3-5,8,12,14,17-18H,6-7,10-11H2,1-2H3
InChIKeyPFUFGFAWHPBDNP-UHFFFAOYSA-N
XLogP1.31
TPSA74.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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4-[2-hydroxy-3-(pentan-2-ylamino)propoxy]benzonitrile
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3-[3-(2,2-dimethylpropylamino)-2-hydroxypropoxy]benzonitrile
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3-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]butan-1-ol
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CID 79100947
3-[3-(cyclopentylamino)-2-hydroxypropoxy]benzonitrile
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4-[2-hydroxy-3-(1-hydroxypropan-2-ylamino)propoxy]benzonitrile
CID 60908540
3-[2-hydroxy-3-[2-(2-methylprop-2-enoxy)ethylamino]propoxy]benzonitrile
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3-[2-hydroxy-3-[methyl(propan-2-yl)amino]propoxy]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-(4-methoxybutan-2-ylamino)propoxy]benzonitrile?
The IUPAC name of 3-[2-hydroxy-3-(4-methoxybutan-2-ylamino)propoxy]benzonitrile (CID 64604865) is 3-[2-hydroxy-3-(4-methoxybutan-2-ylamino)propoxy]benzonitrile.
What is the SMILES notation for 3-[2-hydroxy-3-(4-methoxybutan-2-ylamino)propoxy]benzonitrile?
The canonical SMILES for 3-[2-hydroxy-3-(4-methoxybutan-2-ylamino)propoxy]benzonitrile is COCCC(C)NCC(O)COc1cccc(C#N)c1.
What is the InChIKey of 3-[2-hydroxy-3-(4-methoxybutan-2-ylamino)propoxy]benzonitrile?
The InChIKey is PFUFGFAWHPBDNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-12(6-7-19-2)17-10-14(18)11-20-15-5-3-4-13(8-15)9-16/h3-5,8,12,14,17-18H,6-7,10-11H2,1-2H3.
What are the key properties of 3-[2-hydroxy-3-(4-methoxybutan-2-ylamino)propoxy]benzonitrile?
3-[2-hydroxy-3-(4-methoxybutan-2-ylamino)propoxy]benzonitrile has a molecular weight of 278.35 g/mol, XLogP of 1.31, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-3-(4-methoxybutan-2-ylamino)propoxy]benzonitrile is sourced from PubChem (CID 64604865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).