2-[4-[1-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]ethyl]phenoxy]acetonitrile

C16H25N3O2 — CID 103922030

IUPAC2-[4-[1-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]ethyl]phenoxy]acetonitrile
SMILESCC(NCC(C)(O)CN(C)C)c1ccc(OCC#N)cc1
InChIInChI=1S/C16H25N3O2/c1-13(18-11-16(2,20)12-19(3)4)14-5-7-15(8-6-14)21-10-9-17/h5-8,13,18,20H,10-12H2,1-4H3
InChIKeyNITFKXLXRKTYCT-UHFFFAOYSA-N
MW291.40 g/mol
LogP1.55
Rot. Bonds8

About 2-[4-[1-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]ethyl]phenoxy]acetonitrile

2-[4-[1-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]ethyl]phenoxy]acetonitrile (PubChem CID 103922030) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is 2-[4-[1-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]ethyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[1-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]ethyl]phenoxy]acetonitrile
PubChem CID103922030
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Name2-[4-[1-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]ethyl]phenoxy]acetonitrile
SMILESCC(NCC(C)(O)CN(C)C)c1ccc(OCC#N)cc1
InChIInChI=1S/C16H25N3O2/c1-13(18-11-16(2,20)12-19(3)4)14-5-7-15(8-6-14)21-10-9-17/h5-8,13,18,20H,10-12H2,1-4H3
InChIKeyNITFKXLXRKTYCT-UHFFFAOYSA-N
XLogP1.55
TPSA68.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(dimethylamino)-2-methyl-3-[1-(4-propan-2-ylphenyl)ethylamino]propan-2-ol
CID 103904363
2-[4-[1-(3-aminopropylamino)ethyl]phenoxy]acetonitrile
CID 55021387
2-[4-[1-[(4-hydroxycyclohexyl)methylamino]ethyl]phenoxy]acetonitrile
CID 106126098
2-[4-[1-(octylamino)ethyl]phenoxy]acetonitrile
CID 115566869
4-[1-[4-(cyanomethoxy)phenyl]ethylamino]butanoic acid
CID 60782816
2-[4-[1-(1-phenylethylamino)ethyl]phenoxy]acetonitrile
CID 43755916
2-[4-[[[3-(dimethylamino)-2,2-dimethylpropyl]amino]methyl]phenoxy]acetonitrile
CID 43220892
2-[4-[1-[(1-ethylcyclopropyl)methylamino]ethyl]phenoxy]acetonitrile
CID 103921936
2-[4-[1-(pent-4-enylamino)ethyl]phenoxy]acetonitrile
CID 113350674
2-[4-[1-(3-cyclopentylpropylamino)ethyl]phenoxy]acetonitrile
CID 103913730
2-[4-[1-[[(1R)-1-pyridin-4-ylethyl]amino]ethyl]phenoxy]acetonitrile
CID 81395331
2-[4-[1-(2,6-dichloroanilino)ethyl]phenoxy]acetonitrile
CID 65468956

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]ethyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[1-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]ethyl]phenoxy]acetonitrile (CID 103922030) is 2-[4-[1-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]ethyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[1-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]ethyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[1-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]ethyl]phenoxy]acetonitrile is CC(NCC(C)(O)CN(C)C)c1ccc(OCC#N)cc1.
What is the InChIKey of 2-[4-[1-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]ethyl]phenoxy]acetonitrile?
The InChIKey is NITFKXLXRKTYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-13(18-11-16(2,20)12-19(3)4)14-5-7-15(8-6-14)21-10-9-17/h5-8,13,18,20H,10-12H2,1-4H3.
What are the key properties of 2-[4-[1-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]ethyl]phenoxy]acetonitrile?
2-[4-[1-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]ethyl]phenoxy]acetonitrile has a molecular weight of 291.40 g/mol, XLogP of 1.55, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]ethyl]phenoxy]acetonitrile is sourced from PubChem (CID 103922030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).