4-[(4-methoxy-3-propan-2-ylphenyl)methylamino]butanenitrile

C15H22N2O — CID 115231672

IUPAC4-[(4-methoxy-3-propan-2-ylphenyl)methylamino]butanenitrile
SMILESCOc1ccc(CNCCCC#N)cc1C(C)C
InChIInChI=1S/C15H22N2O/c1-12(2)14-10-13(6-7-15(14)18-3)11-17-9-5-4-8-16/h6-7,10,12,17H,4-5,9,11H2,1-3H3
InChIKeyKZUGEYNJYZALEB-UHFFFAOYSA-N
MW246.35 g/mol
LogP3.21
Rot. Bonds7

About 4-[(4-methoxy-3-propan-2-ylphenyl)methylamino]butanenitrile

4-[(4-methoxy-3-propan-2-ylphenyl)methylamino]butanenitrile (PubChem CID 115231672) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 4-[(4-methoxy-3-propan-2-ylphenyl)methylamino]butanenitrile.

Molecular Properties

Compound Name4-[(4-methoxy-3-propan-2-ylphenyl)methylamino]butanenitrile
PubChem CID115231672
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name4-[(4-methoxy-3-propan-2-ylphenyl)methylamino]butanenitrile
SMILESCOc1ccc(CNCCCC#N)cc1C(C)C
InChIInChI=1S/C15H22N2O/c1-12(2)14-10-13(6-7-15(14)18-3)11-17-9-5-4-8-16/h6-7,10,12,17H,4-5,9,11H2,1-3H3
InChIKeyKZUGEYNJYZALEB-UHFFFAOYSA-N
XLogP3.21
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 53.21
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

3-[(4-methoxy-3-propan-2-ylphenyl)methylamino]propan-1-ol
CID 94687238
5-[(4-methoxy-3-nitrophenyl)methylamino]pentanenitrile
CID 119124851
2-methoxy-5-[(pent-4-ynylamino)methyl]benzonitrile
CID 103701664
methyl 2-[(4-methoxy-3-propan-2-ylphenyl)methylamino]acetate
CID 115232859
5-[(4-hydroxypentylamino)methyl]-2-methoxybenzonitrile
CID 107267897
5-[(3-methoxyphenyl)methylamino]pentanenitrile
CID 60690756
2-[(4-methoxy-3-propan-2-ylphenyl)methyl]butanenitrile
CID 116931503
3-(4-methoxy-3-propan-2-ylphenyl)-N-methylpropan-1-amine
CID 94683968
5-[(4-hydroxybutylamino)methyl]-2-methoxybenzonitrile
CID 106840557
4-chloro-N-[(3-fluoro-4-methoxyphenyl)methyl]pentan-1-amine
CID 106121926
4-[[(1S)-1-(2-methoxyphenyl)ethyl]amino]butanenitrile
CID 81387219
2-methoxy-5-[[2-(3-methylbutoxy)ethylamino]methyl]benzonitrile
CID 65340715

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxy-3-propan-2-ylphenyl)methylamino]butanenitrile?
The IUPAC name of 4-[(4-methoxy-3-propan-2-ylphenyl)methylamino]butanenitrile (CID 115231672) is 4-[(4-methoxy-3-propan-2-ylphenyl)methylamino]butanenitrile.
What is the SMILES notation for 4-[(4-methoxy-3-propan-2-ylphenyl)methylamino]butanenitrile?
The canonical SMILES for 4-[(4-methoxy-3-propan-2-ylphenyl)methylamino]butanenitrile is COc1ccc(CNCCCC#N)cc1C(C)C.
What is the InChIKey of 4-[(4-methoxy-3-propan-2-ylphenyl)methylamino]butanenitrile?
The InChIKey is KZUGEYNJYZALEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-12(2)14-10-13(6-7-15(14)18-3)11-17-9-5-4-8-16/h6-7,10,12,17H,4-5,9,11H2,1-3H3.
What are the key properties of 4-[(4-methoxy-3-propan-2-ylphenyl)methylamino]butanenitrile?
4-[(4-methoxy-3-propan-2-ylphenyl)methylamino]butanenitrile has a molecular weight of 246.35 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxy-3-propan-2-ylphenyl)methylamino]butanenitrile is sourced from PubChem (CID 115231672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).