3-[(3-hydroxy-4-methoxybutyl)amino]-2-phenylpropanenitrile

C14H20N2O2 — CID 106246789

IUPAC3-[(3-hydroxy-4-methoxybutyl)amino]-2-phenylpropanenitrile
SMILESCOCC(O)CCNCC(C#N)c1ccccc1
InChIInChI=1S/C14H20N2O2/c1-18-11-14(17)7-8-16-10-13(9-15)12-5-3-2-4-6-12/h2-6,13-14,16-17H,7-8,10-11H2,1H3
InChIKeyURLAFCMVVSVHCK-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.28
Rot. Bonds8

About 3-[(3-hydroxy-4-methoxybutyl)amino]-2-phenylpropanenitrile

3-[(3-hydroxy-4-methoxybutyl)amino]-2-phenylpropanenitrile (PubChem CID 106246789) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 3-[(3-hydroxy-4-methoxybutyl)amino]-2-phenylpropanenitrile.

Molecular Properties

Compound Name3-[(3-hydroxy-4-methoxybutyl)amino]-2-phenylpropanenitrile
PubChem CID106246789
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name3-[(3-hydroxy-4-methoxybutyl)amino]-2-phenylpropanenitrile
SMILESCOCC(O)CCNCC(C#N)c1ccccc1
InChIInChI=1S/C14H20N2O2/c1-18-11-14(17)7-8-16-10-13(9-15)12-5-3-2-4-6-12/h2-6,13-14,16-17H,7-8,10-11H2,1H3
InChIKeyURLAFCMVVSVHCK-UHFFFAOYSA-N
XLogP1.28
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-methoxy-4-(2-phenylpropylamino)butan-2-ol
CID 107095218
3-(3-methylbutylamino)-2-phenylpropanenitrile
CID 64533176
2-cyano-N-(3-hydroxy-4-methoxybutyl)-2-phenylacetamide
CID 106247860
3-(4-methoxybutan-2-ylamino)-2-phenylpropanenitrile
CID 64605677
3-[[2-(methoxymethyl)phenyl]methylamino]-2-phenylpropanenitrile
CID 64536413
4-[(2-hydroxy-2-naphthalen-2-ylethyl)amino]-1-methoxybutan-2-ol
CID 106246545
4-[[2-hydroxy-2-(3-methoxyphenyl)ethyl]amino]-1-methoxybutan-2-ol
CID 106246707
3-[(2-methoxy-2-methylpropyl)amino]-2-phenylpropanenitrile
CID 113450152
3-[2-[di(propan-2-yl)amino]ethylamino]-2-phenylpropanenitrile
CID 64535404
4-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-1-methoxybutan-2-ol
CID 106246755
1-methoxy-4-(4-phenylbutylamino)butan-2-ol
CID 106246401
3-[[1-(dimethylamino)cyclobutyl]methylamino]-2-phenylpropanenitrile
CID 105416496

Frequently Asked Questions

What is the IUPAC name of 3-[(3-hydroxy-4-methoxybutyl)amino]-2-phenylpropanenitrile?
The IUPAC name of 3-[(3-hydroxy-4-methoxybutyl)amino]-2-phenylpropanenitrile (CID 106246789) is 3-[(3-hydroxy-4-methoxybutyl)amino]-2-phenylpropanenitrile.
What is the SMILES notation for 3-[(3-hydroxy-4-methoxybutyl)amino]-2-phenylpropanenitrile?
The canonical SMILES for 3-[(3-hydroxy-4-methoxybutyl)amino]-2-phenylpropanenitrile is COCC(O)CCNCC(C#N)c1ccccc1.
What is the InChIKey of 3-[(3-hydroxy-4-methoxybutyl)amino]-2-phenylpropanenitrile?
The InChIKey is URLAFCMVVSVHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-18-11-14(17)7-8-16-10-13(9-15)12-5-3-2-4-6-12/h2-6,13-14,16-17H,7-8,10-11H2,1H3.
What are the key properties of 3-[(3-hydroxy-4-methoxybutyl)amino]-2-phenylpropanenitrile?
3-[(3-hydroxy-4-methoxybutyl)amino]-2-phenylpropanenitrile has a molecular weight of 248.33 g/mol, XLogP of 1.28, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-hydroxy-4-methoxybutyl)amino]-2-phenylpropanenitrile is sourced from PubChem (CID 106246789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).