4-butoxy-2-(methylamino)-2-phenylbutanenitrile

C15H22N2O — CID 116692934

IUPAC4-butoxy-2-(methylamino)-2-phenylbutanenitrile
SMILESCCCCOCCC(C#N)(NC)c1ccccc1
InChIInChI=1S/C15H22N2O/c1-3-4-11-18-12-10-15(13-16,17-2)14-8-6-5-7-9-14/h5-9,17H,3-4,10-12H2,1-2H3
InChIKeyLCHFEKPTYGCBHW-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.83
Rot. Bonds8

About 4-butoxy-2-(methylamino)-2-phenylbutanenitrile

4-butoxy-2-(methylamino)-2-phenylbutanenitrile (PubChem CID 116692934) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 4-butoxy-2-(methylamino)-2-phenylbutanenitrile.

Molecular Properties

Compound Name4-butoxy-2-(methylamino)-2-phenylbutanenitrile
PubChem CID116692934
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name4-butoxy-2-(methylamino)-2-phenylbutanenitrile
SMILESCCCCOCCC(C#N)(NC)c1ccccc1
InChIInChI=1S/C15H22N2O/c1-3-4-11-18-12-10-15(13-16,17-2)14-8-6-5-7-9-14/h5-9,17H,3-4,10-12H2,1-2H3
InChIKeyLCHFEKPTYGCBHW-UHFFFAOYSA-N
XLogP2.83
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-butoxyethoxy)-2-(methylamino)-2-phenylbutanenitrile
CID 116692809
2-(ethylamino)-4-pentoxy-2-phenylbutanenitrile
CID 116692941
4-(cyclopentylmethoxy)-2-(methylamino)-2-phenylbutanenitrile
CID 116692999
3-[3-(2-methoxyethoxy)propoxy]-2-(methylamino)-2-phenylpropanenitrile
CID 103404528
2-(ethylamino)-2-phenyl-4-(2-propoxyethoxy)butanenitrile
CID 116692980
3-(3-methoxy-3-methylbutoxy)-2-(methylamino)-2-phenylpropanenitrile
CID 106666625
2-(methylamino)-4-(oxan-4-ylmethoxy)-2-phenylbutanenitrile
CID 116692967
4-(2-ethoxyethoxy)-2-phenyl-2-(propylamino)butanenitrile
CID 116692830
4-(2-ethoxyethoxy)-2-(ethylamino)-2-phenylbutanenitrile
CID 116692834
2-(ethylamino)-2-phenyl-3-(2-propoxyethoxy)propanenitrile
CID 63686596
2-(ethylamino)-2-phenyl-3-(3,3,3-trifluoropropoxy)propanenitrile
CID 82958723
2-phenyl-2-(propan-2-ylamino)-3-(2-propoxyethoxy)propanenitrile
CID 63685486

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-2-(methylamino)-2-phenylbutanenitrile?
The IUPAC name of 4-butoxy-2-(methylamino)-2-phenylbutanenitrile (CID 116692934) is 4-butoxy-2-(methylamino)-2-phenylbutanenitrile.
What is the SMILES notation for 4-butoxy-2-(methylamino)-2-phenylbutanenitrile?
The canonical SMILES for 4-butoxy-2-(methylamino)-2-phenylbutanenitrile is CCCCOCCC(C#N)(NC)c1ccccc1.
What is the InChIKey of 4-butoxy-2-(methylamino)-2-phenylbutanenitrile?
The InChIKey is LCHFEKPTYGCBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-3-4-11-18-12-10-15(13-16,17-2)14-8-6-5-7-9-14/h5-9,17H,3-4,10-12H2,1-2H3.
What are the key properties of 4-butoxy-2-(methylamino)-2-phenylbutanenitrile?
4-butoxy-2-(methylamino)-2-phenylbutanenitrile has a molecular weight of 246.35 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-2-(methylamino)-2-phenylbutanenitrile is sourced from PubChem (CID 116692934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).