2-[2-amino-5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]phenyl]acetonitrile

C14H19N3O — CID 102777273

IUPAC2-[2-amino-5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]phenyl]acetonitrile
SMILESCC1CCN(c2ccc(N)c(CC#N)c2)C1CO
InChIInChI=1S/C14H19N3O/c1-10-5-7-17(14(10)9-18)12-2-3-13(16)11(8-12)4-6-15/h2-3,8,10,14,18H,4-5,7,9,16H2,1H3
InChIKeyLHPNFGQZYKAOPD-UHFFFAOYSA-N
MW245.33 g/mol
LogP1.54
Rot. Bonds3

About 2-[2-amino-5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]phenyl]acetonitrile

2-[2-amino-5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]phenyl]acetonitrile (PubChem CID 102777273) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 2-[2-amino-5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-amino-5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]phenyl]acetonitrile
PubChem CID102777273
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name2-[2-amino-5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]phenyl]acetonitrile
SMILESCC1CCN(c2ccc(N)c(CC#N)c2)C1CO
InChIInChI=1S/C14H19N3O/c1-10-5-7-17(14(10)9-18)12-2-3-13(16)11(8-12)4-6-15/h2-3,8,10,14,18H,4-5,7,9,16H2,1H3
InChIKeyLHPNFGQZYKAOPD-UHFFFAOYSA-N
XLogP1.54
TPSA73.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-amino-3-methylphenyl)-3-methylpyrrolidin-2-yl]methanol
CID 102777435
[1-(4-aminophenyl)-3-methylpyrrolidin-2-yl]methanol
CID 102777231
4-amino-3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzonitrile
CID 102777517
[1-(4-amino-3-propoxyphenyl)-3-methylpyrrolidin-2-yl]methanol
CID 102777483
[1-[4-(hydroxymethyl)-3-methylphenyl]-3-methylpyrrolidin-2-yl]methanol
CID 102782359
3-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]benzonitrile
CID 102817599
2-[2-amino-5-[3-(2-hydroxyethyl)pyrrolidin-1-yl]phenyl]acetonitrile
CID 102624752
2-[2-amino-5-(3-ethoxypiperidin-1-yl)phenyl]acetonitrile
CID 102624103
2-[2-amino-5-(3,4-dimethoxypyrrolidin-1-yl)phenyl]acetonitrile
CID 103530598
2-[2-amino-5-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]acetonitrile
CID 102624311
[1-(2-aminophenyl)-3-methylpyrrolidin-2-yl]methanol
CID 102777296
[3-methyl-1-[4-(methylaminomethyl)-3-(trifluoromethyl)phenyl]pyrrolidin-2-yl]methanol
CID 102782774

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]phenyl]acetonitrile?
The IUPAC name of 2-[2-amino-5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]phenyl]acetonitrile (CID 102777273) is 2-[2-amino-5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]phenyl]acetonitrile.
What is the SMILES notation for 2-[2-amino-5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]phenyl]acetonitrile?
The canonical SMILES for 2-[2-amino-5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]phenyl]acetonitrile is CC1CCN(c2ccc(N)c(CC#N)c2)C1CO.
What is the InChIKey of 2-[2-amino-5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]phenyl]acetonitrile?
The InChIKey is LHPNFGQZYKAOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-10-5-7-17(14(10)9-18)12-2-3-13(16)11(8-12)4-6-15/h2-3,8,10,14,18H,4-5,7,9,16H2,1H3.
What are the key properties of 2-[2-amino-5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]phenyl]acetonitrile?
2-[2-amino-5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]phenyl]acetonitrile has a molecular weight of 245.33 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]phenyl]acetonitrile is sourced from PubChem (CID 102777273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).