4-[3-(5-methylhexan-2-ylamino)phenoxy]butanenitrile

C17H26N2O — CID 60943106

IUPAC4-[3-(5-methylhexan-2-ylamino)phenoxy]butanenitrile
SMILESCC(C)CCC(C)Nc1cccc(OCCCC#N)c1
InChIInChI=1S/C17H26N2O/c1-14(2)9-10-15(3)19-16-7-6-8-17(13-16)20-12-5-4-11-18/h6-8,13-15,19H,4-5,9-10,12H2,1-3H3
InChIKeyRATASWWZMDLKFY-UHFFFAOYSA-N
MW274.41 g/mol
LogP4.61
Rot. Bonds9

About 4-[3-(5-methylhexan-2-ylamino)phenoxy]butanenitrile

4-[3-(5-methylhexan-2-ylamino)phenoxy]butanenitrile (PubChem CID 60943106) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 4-[3-(5-methylhexan-2-ylamino)phenoxy]butanenitrile.

Molecular Properties

Compound Name4-[3-(5-methylhexan-2-ylamino)phenoxy]butanenitrile
PubChem CID60943106
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name4-[3-(5-methylhexan-2-ylamino)phenoxy]butanenitrile
SMILESCC(C)CCC(C)Nc1cccc(OCCCC#N)c1
InChIInChI=1S/C17H26N2O/c1-14(2)9-10-15(3)19-16-7-6-8-17(13-16)20-12-5-4-11-18/h6-8,13-15,19H,4-5,9-10,12H2,1-3H3
InChIKeyRATASWWZMDLKFY-UHFFFAOYSA-N
XLogP4.61
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 54.61
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-[3-(heptan-2-ylamino)phenoxy]butanenitrile
CID 60942616
2-[3-(nonan-2-ylamino)phenoxy]acetonitrile
CID 43721190
N-heptan-2-yl-3-propoxyaniline
CID 43693607
4-[3-[1-(2-methylpyrazol-3-yl)ethylamino]phenoxy]butanenitrile
CID 106757585
4-[3-[2-(tert-butylamino)ethylamino]phenoxy]butanenitrile
CID 107445357
N-(5-methylhexan-2-yl)-4-[4-[4-(5-methylhexan-2-ylamino)phenoxy]butoxy]aniline
CID 70605379
2-amino-N-[3-(3-cyanopropoxy)phenyl]-3-methylbutanamide
CID 60927001
3-amino-N-[3-(3-cyanopropoxy)phenyl]-2-methylpropanamide
CID 62670693
3-ethoxy-N-[(2R)-pentan-2-yl]aniline
CID 93363089
3-(2-methylpropoxy)-N-nonan-2-ylaniline
CID 63449490
4-[3-(4-methylsulfanylbutylamino)phenoxy]butanenitrile
CID 103087818
4-[3-[(2-methylphenyl)methylamino]phenoxy]butanenitrile
CID 60943112

Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-methylhexan-2-ylamino)phenoxy]butanenitrile?
The IUPAC name of 4-[3-(5-methylhexan-2-ylamino)phenoxy]butanenitrile (CID 60943106) is 4-[3-(5-methylhexan-2-ylamino)phenoxy]butanenitrile.
What is the SMILES notation for 4-[3-(5-methylhexan-2-ylamino)phenoxy]butanenitrile?
The canonical SMILES for 4-[3-(5-methylhexan-2-ylamino)phenoxy]butanenitrile is CC(C)CCC(C)Nc1cccc(OCCCC#N)c1.
What is the InChIKey of 4-[3-(5-methylhexan-2-ylamino)phenoxy]butanenitrile?
The InChIKey is RATASWWZMDLKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-14(2)9-10-15(3)19-16-7-6-8-17(13-16)20-12-5-4-11-18/h6-8,13-15,19H,4-5,9-10,12H2,1-3H3.
What are the key properties of 4-[3-(5-methylhexan-2-ylamino)phenoxy]butanenitrile?
4-[3-(5-methylhexan-2-ylamino)phenoxy]butanenitrile has a molecular weight of 274.41 g/mol, XLogP of 4.61, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-methylhexan-2-ylamino)phenoxy]butanenitrile is sourced from PubChem (CID 60943106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).