2-[2-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]phenoxy]acetonitrile

C17H25N3O — CID 43223576

IUPAC2-[2-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]phenoxy]acetonitrile
SMILESCC(C)N1CCC(NCc2ccccc2OCC#N)CC1
InChIInChI=1S/C17H25N3O/c1-14(2)20-10-7-16(8-11-20)19-13-15-5-3-4-6-17(15)21-12-9-18/h3-6,14,16,19H,7-8,10-13H2,1-2H3
InChIKeyWNBDJDQQIZUCNA-UHFFFAOYSA-N
MW287.41 g/mol
LogP2.55
Rot. Bonds6

About 2-[2-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]phenoxy]acetonitrile

2-[2-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]phenoxy]acetonitrile (PubChem CID 43223576) has the molecular formula C17H25N3O and a molecular weight of 287.41 g/mol. Its IUPAC name is 2-[2-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]phenoxy]acetonitrile
PubChem CID43223576
Molecular FormulaC17H25N3O
Molecular Weight287.41 g/mol
Exact Mass287.20
IUPAC Name2-[2-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]phenoxy]acetonitrile
SMILESCC(C)N1CCC(NCc2ccccc2OCC#N)CC1
InChIInChI=1S/C17H25N3O/c1-14(2)20-10-7-16(8-11-20)19-13-15-5-3-4-6-17(15)21-12-9-18/h3-6,14,16,19H,7-8,10-13H2,1-2H3
InChIKeyWNBDJDQQIZUCNA-UHFFFAOYSA-N
XLogP2.55
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(oxan-4-ylamino)methyl]phenoxy]acetonitrile
CID 43778465
2-[2-[[(4-hydroxycyclohexyl)amino]methyl]phenoxy]acetonitrile
CID 43220626
2-[2-[(2,3-dihydro-1H-inden-2-ylamino)methyl]phenoxy]acetonitrile
CID 107849941
2-[[(1-propan-2-ylazepan-4-yl)amino]methyl]phenol
CID 114331588
N-[[2-(methoxymethyl)phenyl]methyl]-1-propan-2-ylazepan-4-amine
CID 65073415
1-propyl-N-[(2-prop-2-ynoxyphenyl)methyl]piperidin-4-amine
CID 28718379
2-[2-[[(2-ethylcyclohexyl)amino]methyl]phenoxy]acetonitrile
CID 43434087
N-[(2,3-difluorophenyl)methyl]-1-propan-2-ylpiperidin-4-amine
CID 63669754
N-[3-(2-methoxyphenyl)propyl]-1-propan-2-ylpiperidin-4-amine
CID 50981884
2-[2-(ethylaminomethyl)phenoxy]acetonitrile
CID 43222823
2-[2-[[(4-methylcyclohexyl)methylamino]methyl]phenoxy]acetonitrile
CID 63242767
N-[(2,4-difluorophenyl)methyl]-1-propan-2-ylpiperidin-4-amine
CID 28716417

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]phenoxy]acetonitrile (CID 43223576) is 2-[2-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]phenoxy]acetonitrile is CC(C)N1CCC(NCc2ccccc2OCC#N)CC1.
What is the InChIKey of 2-[2-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]phenoxy]acetonitrile?
The InChIKey is WNBDJDQQIZUCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O/c1-14(2)20-10-7-16(8-11-20)19-13-15-5-3-4-6-17(15)21-12-9-18/h3-6,14,16,19H,7-8,10-13H2,1-2H3.
What are the key properties of 2-[2-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]phenoxy]acetonitrile?
2-[2-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]phenoxy]acetonitrile has a molecular weight of 287.41 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]phenoxy]acetonitrile is sourced from PubChem (CID 43223576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).