4-[3-[2-(tert-butylamino)ethylamino]phenoxy]butanenitrile

C16H25N3O — CID 107445357

IUPAC4-[3-[2-(tert-butylamino)ethylamino]phenoxy]butanenitrile
SMILESCC(C)(C)NCCNc1cccc(OCCCC#N)c1
InChIInChI=1S/C16H25N3O/c1-16(2,3)19-11-10-18-14-7-6-8-15(13-14)20-12-5-4-9-17/h6-8,13,18-19H,4-5,10-12H2,1-3H3
InChIKeyUHIYKOKAVRRVFK-UHFFFAOYSA-N
MW275.40 g/mol
LogP3.17
Rot. Bonds8

About 4-[3-[2-(tert-butylamino)ethylamino]phenoxy]butanenitrile

4-[3-[2-(tert-butylamino)ethylamino]phenoxy]butanenitrile (PubChem CID 107445357) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 4-[3-[2-(tert-butylamino)ethylamino]phenoxy]butanenitrile.

Molecular Properties

Compound Name4-[3-[2-(tert-butylamino)ethylamino]phenoxy]butanenitrile
PubChem CID107445357
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name4-[3-[2-(tert-butylamino)ethylamino]phenoxy]butanenitrile
SMILESCC(C)(C)NCCNc1cccc(OCCCC#N)c1
InChIInChI=1S/C16H25N3O/c1-16(2,3)19-11-10-18-14-7-6-8-15(13-14)20-12-5-4-9-17/h6-8,13,18-19H,4-5,10-12H2,1-3H3
InChIKeyUHIYKOKAVRRVFK-UHFFFAOYSA-N
XLogP3.17
TPSA57.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(4-methylsulfanylbutylamino)phenoxy]butanenitrile
CID 103087818
N'-tert-butyl-N-(3-ethoxyphenyl)ethane-1,2-diamine
CID 54807112
4-[3-[(2-methylphenyl)methylamino]phenoxy]butanenitrile
CID 60943112
N-[3-(3-cyanopropoxy)phenyl]-2-methyl-2-(methylamino)propanamide
CID 62847252
4-[3-(5-methylhexan-2-ylamino)phenoxy]butanenitrile
CID 60943106
4-[3-(pyridin-2-ylmethylamino)phenoxy]butanenitrile
CID 60942993
4-[3-[(2-chlorophenyl)methylamino]phenoxy]butanenitrile
CID 60943994
3-[2-(tert-butylamino)ethoxy]benzonitrile
CID 60981282
4-[3-[(4-bromo-5-methylthiophen-2-yl)methylamino]phenoxy]butanenitrile
CID 102834446
3-amino-N-[3-(3-cyanopropoxy)phenyl]-2-methylpropanamide
CID 62670693
2-amino-N-[3-(3-cyanopropoxy)phenyl]-3-methylbutanamide
CID 60927001
4-[3-(heptan-2-ylamino)phenoxy]butanenitrile
CID 60942616

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(tert-butylamino)ethylamino]phenoxy]butanenitrile?
The IUPAC name of 4-[3-[2-(tert-butylamino)ethylamino]phenoxy]butanenitrile (CID 107445357) is 4-[3-[2-(tert-butylamino)ethylamino]phenoxy]butanenitrile.
What is the SMILES notation for 4-[3-[2-(tert-butylamino)ethylamino]phenoxy]butanenitrile?
The canonical SMILES for 4-[3-[2-(tert-butylamino)ethylamino]phenoxy]butanenitrile is CC(C)(C)NCCNc1cccc(OCCCC#N)c1.
What is the InChIKey of 4-[3-[2-(tert-butylamino)ethylamino]phenoxy]butanenitrile?
The InChIKey is UHIYKOKAVRRVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-16(2,3)19-11-10-18-14-7-6-8-15(13-14)20-12-5-4-9-17/h6-8,13,18-19H,4-5,10-12H2,1-3H3.
What are the key properties of 4-[3-[2-(tert-butylamino)ethylamino]phenoxy]butanenitrile?
4-[3-[2-(tert-butylamino)ethylamino]phenoxy]butanenitrile has a molecular weight of 275.40 g/mol, XLogP of 3.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(tert-butylamino)ethylamino]phenoxy]butanenitrile is sourced from PubChem (CID 107445357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).