2-[3-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]phenoxy]acetonitrile

C15H21N3O — CID 106024147

IUPAC2-[3-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]phenoxy]acetonitrile
SMILESCN1CCCC1CNCc1cccc(OCC#N)c1
InChIInChI=1S/C15H21N3O/c1-18-8-3-5-14(18)12-17-11-13-4-2-6-15(10-13)19-9-7-16/h2,4,6,10,14,17H,3,5,8-9,11-12H2,1H3
InChIKeyYDDBLBHVHWQVIQ-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.77
Rot. Bonds6

About 2-[3-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]phenoxy]acetonitrile

2-[3-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]phenoxy]acetonitrile (PubChem CID 106024147) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 2-[3-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[3-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]phenoxy]acetonitrile
PubChem CID106024147
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name2-[3-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]phenoxy]acetonitrile
SMILESCN1CCCC1CNCc1cccc(OCC#N)c1
InChIInChI=1S/C15H21N3O/c1-18-8-3-5-14(18)12-17-11-13-4-2-6-15(10-13)19-9-7-16/h2,4,6,10,14,17H,3,5,8-9,11-12H2,1H3
InChIKeyYDDBLBHVHWQVIQ-UHFFFAOYSA-N
XLogP1.77
TPSA48.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenoxy]acetonitrile
CID 43764758
N-[(3-ethoxyphenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine
CID 113227158
2-[3-[(cyclopropylmethylamino)methyl]phenoxy]acetonitrile
CID 43756743
N-[(3-methylphenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine;hydrochloride
CID 115593277
2-[3-[(oxan-4-ylmethylamino)methyl]phenoxy]acetonitrile
CID 63725761
2-[4-[[(1-ethylpyrrolidin-2-yl)methylamino]methyl]phenoxy]acetonitrile
CID 43221033
2-[3-[[(3-methoxyphenyl)methylamino]methyl]phenoxy]acetonitrile
CID 60874118
4-[[[(2R)-1-methylpyrrolidin-2-yl]methylamino]methyl]benzonitrile
CID 124671707
1-[(2R)-1-ethylpyrrolidin-2-yl]-N-[(3-propoxyphenyl)methyl]methanamine
CID 29241340
N-[(3,4-dimethylphenyl)methyl]-1-(1-methylpyrrolidin-2-yl)methanamine
CID 103626307
1-(1,4-dimethylpiperazin-2-yl)-N-[(3-propoxyphenyl)methyl]methanamine
CID 63897239
2-[3-[[3-(2-methoxyethoxy)propylamino]methyl]phenoxy]acetonitrile
CID 43770866

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]phenoxy]acetonitrile?
The IUPAC name of 2-[3-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]phenoxy]acetonitrile (CID 106024147) is 2-[3-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[3-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[3-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]phenoxy]acetonitrile is CN1CCCC1CNCc1cccc(OCC#N)c1.
What is the InChIKey of 2-[3-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]phenoxy]acetonitrile?
The InChIKey is YDDBLBHVHWQVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-18-8-3-5-14(18)12-17-11-13-4-2-6-15(10-13)19-9-7-16/h2,4,6,10,14,17H,3,5,8-9,11-12H2,1H3.
What are the key properties of 2-[3-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]phenoxy]acetonitrile?
2-[3-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]phenoxy]acetonitrile has a molecular weight of 259.35 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(1-methylpyrrolidin-2-yl)methylamino]methyl]phenoxy]acetonitrile is sourced from PubChem (CID 106024147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).