2-[2-[[[1-(dimethylamino)cyclobutyl]methylamino]methyl]phenoxy]acetonitrile

C16H23N3O — CID 105414765

IUPAC2-[2-[[[1-(dimethylamino)cyclobutyl]methylamino]methyl]phenoxy]acetonitrile
SMILESCN(C)C1(CNCc2ccccc2OCC#N)CCC1
InChIInChI=1S/C16H23N3O/c1-19(2)16(8-5-9-16)13-18-12-14-6-3-4-7-15(14)20-11-10-17/h3-4,6-7,18H,5,8-9,11-13H2,1-2H3
InChIKeyKBNNYHHOYBEICP-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.16
Rot. Bonds7

About 2-[2-[[[1-(dimethylamino)cyclobutyl]methylamino]methyl]phenoxy]acetonitrile

2-[2-[[[1-(dimethylamino)cyclobutyl]methylamino]methyl]phenoxy]acetonitrile (PubChem CID 105414765) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 2-[2-[[[1-(dimethylamino)cyclobutyl]methylamino]methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-[[[1-(dimethylamino)cyclobutyl]methylamino]methyl]phenoxy]acetonitrile
PubChem CID105414765
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name2-[2-[[[1-(dimethylamino)cyclobutyl]methylamino]methyl]phenoxy]acetonitrile
SMILESCN(C)C1(CNCc2ccccc2OCC#N)CCC1
InChIInChI=1S/C16H23N3O/c1-19(2)16(8-5-9-16)13-18-12-14-6-3-4-7-15(14)20-11-10-17/h3-4,6-7,18H,5,8-9,11-13H2,1-2H3
InChIKeyKBNNYHHOYBEICP-UHFFFAOYSA-N
XLogP2.16
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[[(1,4-dimethylpiperidin-4-yl)methylamino]methyl]phenoxy]acetonitrile
CID 107163262
2-[2-(ethylaminomethyl)phenoxy]acetonitrile
CID 43222823
2-[4-[[[1-(dimethylamino)cyclopentyl]methylamino]methyl]phenoxy]acetonitrile
CID 78912493
N,N-dimethyl-1-[[(2-methylphenyl)methylamino]methyl]cyclopentan-1-amine
CID 78912363
N-[(1-methylsulfanylcyclopropyl)methyl]-1-(2-prop-2-ynoxyphenyl)methanamine
CID 107267261
2-[[[1-(dimethylamino)cyclopentyl]methylamino]methyl]aniline
CID 83117063
2-[2-[[(4-methylcyclohexyl)methylamino]methyl]phenoxy]acetonitrile
CID 63242767
1-[[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]methyl]-N,N-dimethylcyclobutan-1-amine
CID 105414636
2-[2-[[(5-methylpyrazin-2-yl)methylamino]methyl]phenoxy]acetonitrile
CID 62847895
3-[[[1-(dimethylamino)cyclobutyl]methylamino]methyl]benzene-1,2-diol
CID 105415267
2-[2-[[(3-methylcyclopentyl)methylamino]methyl]phenoxy]acetonitrile
CID 107411817
2-(2-ethylphenoxy)acetonitrile
CID 22688439

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[1-(dimethylamino)cyclobutyl]methylamino]methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-[[[1-(dimethylamino)cyclobutyl]methylamino]methyl]phenoxy]acetonitrile (CID 105414765) is 2-[2-[[[1-(dimethylamino)cyclobutyl]methylamino]methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-[[[1-(dimethylamino)cyclobutyl]methylamino]methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-[[[1-(dimethylamino)cyclobutyl]methylamino]methyl]phenoxy]acetonitrile is CN(C)C1(CNCc2ccccc2OCC#N)CCC1.
What is the InChIKey of 2-[2-[[[1-(dimethylamino)cyclobutyl]methylamino]methyl]phenoxy]acetonitrile?
The InChIKey is KBNNYHHOYBEICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-19(2)16(8-5-9-16)13-18-12-14-6-3-4-7-15(14)20-11-10-17/h3-4,6-7,18H,5,8-9,11-13H2,1-2H3.
What are the key properties of 2-[2-[[[1-(dimethylamino)cyclobutyl]methylamino]methyl]phenoxy]acetonitrile?
2-[2-[[[1-(dimethylamino)cyclobutyl]methylamino]methyl]phenoxy]acetonitrile has a molecular weight of 273.38 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[[1-(dimethylamino)cyclobutyl]methylamino]methyl]phenoxy]acetonitrile is sourced from PubChem (CID 105414765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).