2-[4-[(1-pyrrolidin-1-ylpropan-2-ylamino)methyl]phenoxy]acetonitrile

C16H23N3O — CID 61223958

IUPAC2-[4-[(1-pyrrolidin-1-ylpropan-2-ylamino)methyl]phenoxy]acetonitrile
SMILESCC(CN1CCCC1)NCc1ccc(OCC#N)cc1
InChIInChI=1S/C16H23N3O/c1-14(13-19-9-2-3-10-19)18-12-15-4-6-16(7-5-15)20-11-8-17/h4-7,14,18H,2-3,9-13H2,1H3
InChIKeyZZCHTXZJXJCTNJ-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.16
Rot. Bonds7

About 2-[4-[(1-pyrrolidin-1-ylpropan-2-ylamino)methyl]phenoxy]acetonitrile

2-[4-[(1-pyrrolidin-1-ylpropan-2-ylamino)methyl]phenoxy]acetonitrile (PubChem CID 61223958) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is 2-[4-[(1-pyrrolidin-1-ylpropan-2-ylamino)methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(1-pyrrolidin-1-ylpropan-2-ylamino)methyl]phenoxy]acetonitrile
PubChem CID61223958
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC Name2-[4-[(1-pyrrolidin-1-ylpropan-2-ylamino)methyl]phenoxy]acetonitrile
SMILESCC(CN1CCCC1)NCc1ccc(OCC#N)cc1
InChIInChI=1S/C16H23N3O/c1-14(13-19-9-2-3-10-19)18-12-15-4-6-16(7-5-15)20-11-8-17/h4-7,14,18H,2-3,9-13H2,1H3
InChIKeyZZCHTXZJXJCTNJ-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

Analyze 2-[4-[(1-pyrrolidin-1-ylpropan-2-ylamino)methyl]phenoxy]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-prop-2-enoxyphenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine
CID 61223960
N-[(4-propan-2-yloxyphenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine
CID 61223769
2-[4-[(1-hydroxypropan-2-ylamino)methyl]phenoxy]acetonitrile
CID 43776316
N-[[4-(difluoromethoxy)phenyl]methyl]-1-piperidin-1-ylpropan-2-amine
CID 43434892
2-[4-[(1-phenylpropan-2-ylamino)methyl]phenoxy]acetonitrile
CID 63011584
1-piperidin-1-yl-N-[(4-trimethylsilylphenyl)methyl]propan-2-amine
CID 103437679
N-[(4-bromophenyl)methyl]-1-piperidin-1-ylpropan-2-amine
CID 43434906
methyl 2-[[4-(cyanomethoxy)phenyl]methylamino]propanoate
CID 60781956
2-[4-[[[(1S)-2-methyl-1-thiophen-2-ylpropyl]amino]methyl]phenoxy]acetonitrile
CID 93027675
N-[(3-chloro-4-iodophenyl)methyl]-1-pyrrolidin-1-ylpropan-2-amine
CID 103208125
4-[[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]methyl]benzonitrile
CID 60957478
1-[2-[(4-ethoxyphenyl)methylamino]propyl]pyrrolidin-2-one
CID 60930964

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1-pyrrolidin-1-ylpropan-2-ylamino)methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[(1-pyrrolidin-1-ylpropan-2-ylamino)methyl]phenoxy]acetonitrile (CID 61223958) is 2-[4-[(1-pyrrolidin-1-ylpropan-2-ylamino)methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(1-pyrrolidin-1-ylpropan-2-ylamino)methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(1-pyrrolidin-1-ylpropan-2-ylamino)methyl]phenoxy]acetonitrile is CC(CN1CCCC1)NCc1ccc(OCC#N)cc1.
What is the InChIKey of 2-[4-[(1-pyrrolidin-1-ylpropan-2-ylamino)methyl]phenoxy]acetonitrile?
The InChIKey is ZZCHTXZJXJCTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-14(13-19-9-2-3-10-19)18-12-15-4-6-16(7-5-15)20-11-8-17/h4-7,14,18H,2-3,9-13H2,1H3.
What are the key properties of 2-[4-[(1-pyrrolidin-1-ylpropan-2-ylamino)methyl]phenoxy]acetonitrile?
2-[4-[(1-pyrrolidin-1-ylpropan-2-ylamino)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-[4-[(1-pyrrolidin-1-ylpropan-2-ylamino)methyl]phenoxy]acetonitrile is sourced from PubChem (CID 61223958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).