4-[3-(heptan-2-ylamino)phenoxy]butanenitrile

C17H26N2O — CID 60942616

IUPAC4-[3-(heptan-2-ylamino)phenoxy]butanenitrile
SMILESCCCCCC(C)Nc1cccc(OCCCC#N)c1
InChIInChI=1S/C17H26N2O/c1-3-4-5-9-15(2)19-16-10-8-11-17(14-16)20-13-7-6-12-18/h8,10-11,14-15,19H,3-7,9,13H2,1-2H3
InChIKeyRBVNRUMXTDBPGK-UHFFFAOYSA-N
MW274.41 g/mol
LogP4.75
Rot. Bonds10

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

4-[3-(heptan-2-ylamino)phenoxy]butanenitrile (PubChem CID 60942616) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 4-[3-(heptan-2-ylamino)phenoxy]butanenitrile.

Molecular Properties

Compound Name4-[3-(heptan-2-ylamino)phenoxy]butanenitrile
PubChem CID60942616
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name4-[3-(heptan-2-ylamino)phenoxy]butanenitrile
SMILESCCCCCC(C)Nc1cccc(OCCCC#N)c1
InChIInChI=1S/C17H26N2O/c1-3-4-5-9-15(2)19-16-10-8-11-17(14-16)20-13-7-6-12-18/h8,10-11,14-15,19H,3-7,9,13H2,1-2H3
InChIKeyRBVNRUMXTDBPGK-UHFFFAOYSA-N
XLogP4.75
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 54.75
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-(5-methylhexan-2-ylamino)phenoxy]butanenitrile
CID 60943106
N-heptan-2-yl-3-propoxyaniline
CID 43693607
2-[3-(nonan-2-ylamino)phenoxy]acetonitrile
CID 43721190
3-(2-methylpropoxy)-N-nonan-2-ylaniline
CID 63449490
3-octoxy-N-propan-2-ylaniline
CID 139718157
3-butan-2-yloxy-N-nonan-2-ylaniline
CID 63477987
3-(heptan-2-ylamino)phenol
CID 43207062
3-ethoxy-N-[(2R)-pentan-2-yl]aniline
CID 93363089
2-amino-N-[3-(3-cyanopropoxy)phenyl]hexanamide
CID 60927656
3-(octan-2-ylamino)phenol
CID 43130083
3-ethoxy-N-undecan-6-ylaniline
CID 63453491
(3-hexoxyphenyl)cyanamide
CID 54806628

Frequently Asked Questions

What is the IUPAC name of 4-[3-(heptan-2-ylamino)phenoxy]butanenitrile?
The IUPAC name of 4-[3-(heptan-2-ylamino)phenoxy]butanenitrile (CID 60942616) is 4-[3-(heptan-2-ylamino)phenoxy]butanenitrile.
What is the SMILES notation for 4-[3-(heptan-2-ylamino)phenoxy]butanenitrile?
The canonical SMILES for 4-[3-(heptan-2-ylamino)phenoxy]butanenitrile is CCCCCC(C)Nc1cccc(OCCCC#N)c1.
What is the InChIKey of 4-[3-(heptan-2-ylamino)phenoxy]butanenitrile?
The InChIKey is RBVNRUMXTDBPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-3-4-5-9-15(2)19-16-10-8-11-17(14-16)20-13-7-6-12-18/h8,10-11,14-15,19H,3-7,9,13H2,1-2H3.
What are the key properties of 4-[3-(heptan-2-ylamino)phenoxy]butanenitrile?
4-[3-(heptan-2-ylamino)phenoxy]butanenitrile has a molecular weight of 274.41 g/mol, XLogP of 4.75, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(heptan-2-ylamino)phenoxy]butanenitrile is sourced from PubChem (CID 60942616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).