2-[4-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]phenoxy]acetonitrile

C15H23N3O — CID 62635400

IUPAC2-[4-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]phenoxy]acetonitrile
SMILESCC(C)N(C)CCNCc1ccc(OCC#N)cc1
InChIInChI=1S/C15H23N3O/c1-13(2)18(3)10-9-17-12-14-4-6-15(7-5-14)19-11-8-16/h4-7,13,17H,9-12H2,1-3H3
InChIKeyJBENAHPFWYUPEB-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.02
Rot. Bonds8

About 2-[4-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]phenoxy]acetonitrile

2-[4-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]phenoxy]acetonitrile (PubChem CID 62635400) has the molecular formula C15H23N3O and a molecular weight of 261.37 g/mol. Its IUPAC name is 2-[4-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]phenoxy]acetonitrile
PubChem CID62635400
Molecular FormulaC15H23N3O
Molecular Weight261.37 g/mol
Exact Mass261.18
IUPAC Name2-[4-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]phenoxy]acetonitrile
SMILESCC(C)N(C)CCNCc1ccc(OCC#N)cc1
InChIInChI=1S/C15H23N3O/c1-13(2)18(3)10-9-17-12-14-4-6-15(7-5-14)19-11-8-16/h4-7,13,17H,9-12H2,1-3H3
InChIKeyJBENAHPFWYUPEB-UHFFFAOYSA-N
XLogP2.02
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[4-(cyanomethoxy)phenyl]methylamino]propanenitrile
CID 43221535
[4-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]phenyl]methanol
CID 113365785
2-[4-[(pent-3-ynylamino)methyl]phenoxy]acetonitrile
CID 116643067
2-[4-[(prop-2-ynylamino)methyl]phenoxy]acetonitrile
CID 43221239
N-[[4-(difluoromethyl)phenyl]methyl]-N'-methyl-N'-propan-2-ylethane-1,2-diamine
CID 115523961
N'-methyl-N-[(4-nitrophenyl)methyl]-N'-propan-2-ylethane-1,2-diamine
CID 62634188
2-[4-[[[3-(dimethylamino)-2,2-dimethylpropyl]amino]methyl]phenoxy]acetonitrile
CID 43220892
2-[4-[[[1-(dimethylamino)cyclopentyl]methylamino]methyl]phenoxy]acetonitrile
CID 78912493
N-butan-2-yl-3-[[4-(cyanomethoxy)phenyl]methylamino]propanamide
CID 60957207
2-[4-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]acetonitrile
CID 43776316
2-[4-[[2-(2-fluorophenyl)ethylamino]methyl]phenoxy]acetonitrile
CID 43221883
2-[4-[(1-phenylpropan-2-ylamino)methyl]phenoxy]acetonitrile
CID 63011584

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]phenoxy]acetonitrile (CID 62635400) is 2-[4-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]phenoxy]acetonitrile is CC(C)N(C)CCNCc1ccc(OCC#N)cc1.
What is the InChIKey of 2-[4-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]phenoxy]acetonitrile?
The InChIKey is JBENAHPFWYUPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O/c1-13(2)18(3)10-9-17-12-14-4-6-15(7-5-14)19-11-8-16/h4-7,13,17H,9-12H2,1-3H3.
What are the key properties of 2-[4-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]phenoxy]acetonitrile?
2-[4-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]phenoxy]acetonitrile has a molecular weight of 261.37 g/mol, XLogP of 2.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]phenoxy]acetonitrile is sourced from PubChem (CID 62635400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).