4-[4-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]butanenitrile

C15H22N2O2 — CID 60878158

IUPAC4-[4-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]butanenitrile
SMILESCOc1ccc(OCCCC#N)c(CNC(C)C)c1
InChIInChI=1S/C15H22N2O2/c1-12(2)17-11-13-10-14(18-3)6-7-15(13)19-9-5-4-8-16/h6-7,10,12,17H,4-5,9,11H2,1-3H3
InChIKeyTZVOREVHRZZXRE-UHFFFAOYSA-N
MW262.35 g/mol
LogP2.88
Rot. Bonds8

About 4-[4-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]butanenitrile

4-[4-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]butanenitrile (PubChem CID 60878158) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 4-[4-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]butanenitrile.

Molecular Properties

Compound Name4-[4-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]butanenitrile
PubChem CID60878158
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name4-[4-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]butanenitrile
SMILESCOc1ccc(OCCCC#N)c(CNC(C)C)c1
InChIInChI=1S/C15H22N2O2/c1-12(2)17-11-13-10-14(18-3)6-7-15(13)19-9-5-4-8-16/h6-7,10,12,17H,4-5,9,11H2,1-3H3
InChIKeyTZVOREVHRZZXRE-UHFFFAOYSA-N
XLogP2.88
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(3-fluoropropoxy)-5-methoxyphenyl]methyl]propan-2-amine
CID 81106019
4-[4-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]-2,2-dimethylbutanenitrile
CID 65249887
4-[2-(hydroxymethyl)-4-methoxyphenoxy]butanenitrile
CID 43267979
N-[(2-ethoxy-5-methoxyphenyl)methyl]propan-2-amine
CID 43276423
5-[4-methoxy-2-[(2-methoxyethylamino)methyl]phenoxy]pentanenitrile
CID 63063532
N-[[5-methoxy-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]methyl]propan-2-amine
CID 116614941
N-[[2-(ethoxymethoxy)-5-methoxyphenyl]methyl]propan-2-amine
CID 65364769
4-[5-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]-2,2-dimethylbutanenitrile
CID 65246931
N-[(4-methoxy-2-propoxyphenyl)methyl]propan-2-amine
CID 61267266
N-[[2-[(E)-3-chloroprop-2-enoxy]-5-methoxyphenyl]methyl]propan-2-amine
CID 60878155
N-[[2-(2-imidazol-1-ylethoxy)-5-methoxyphenyl]methyl]propan-2-amine
CID 60878720
N-[[2-(4-methoxybutoxy)-5-methylphenyl]methyl]propan-2-amine
CID 104647081

Frequently Asked Questions

What is the IUPAC name of 4-[4-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]butanenitrile?
The IUPAC name of 4-[4-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]butanenitrile (CID 60878158) is 4-[4-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]butanenitrile.
What is the SMILES notation for 4-[4-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]butanenitrile?
The canonical SMILES for 4-[4-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]butanenitrile is COc1ccc(OCCCC#N)c(CNC(C)C)c1.
What is the InChIKey of 4-[4-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]butanenitrile?
The InChIKey is TZVOREVHRZZXRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-12(2)17-11-13-10-14(18-3)6-7-15(13)19-9-5-4-8-16/h6-7,10,12,17H,4-5,9,11H2,1-3H3.
What are the key properties of 4-[4-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]butanenitrile?
4-[4-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]butanenitrile has a molecular weight of 262.35 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]butanenitrile is sourced from PubChem (CID 60878158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).