2-[4-[(2-methylpropylamino)methyl]piperidin-1-yl]acetonitrile

C12H23N3 — CID 63849301

IUPAC2-[4-[(2-methylpropylamino)methyl]piperidin-1-yl]acetonitrile
SMILESCC(C)CNCC1CCN(CC#N)CC1
InChIInChI=1S/C12H23N3/c1-11(2)9-14-10-12-3-6-15(7-4-12)8-5-13/h11-12,14H,3-4,6-10H2,1-2H3
InChIKeyYPLFUWMNOMSKCC-UHFFFAOYSA-N
MW209.34 g/mol
LogP1.47
Rot. Bonds5

About 2-[4-[(2-methylpropylamino)methyl]piperidin-1-yl]acetonitrile

2-[4-[(2-methylpropylamino)methyl]piperidin-1-yl]acetonitrile (PubChem CID 63849301) has the molecular formula C12H23N3 and a molecular weight of 209.34 g/mol. Its IUPAC name is 2-[4-[(2-methylpropylamino)methyl]piperidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(2-methylpropylamino)methyl]piperidin-1-yl]acetonitrile
PubChem CID63849301
Molecular FormulaC12H23N3
Molecular Weight209.34 g/mol
Exact Mass209.19
IUPAC Name2-[4-[(2-methylpropylamino)methyl]piperidin-1-yl]acetonitrile
SMILESCC(C)CNCC1CCN(CC#N)CC1
InChIInChI=1S/C12H23N3/c1-11(2)9-14-10-12-3-6-15(7-4-12)8-5-13/h11-12,14H,3-4,6-10H2,1-2H3
InChIKeyYPLFUWMNOMSKCC-UHFFFAOYSA-N
XLogP1.47
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.34
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-4-[4-[(2-methylpropylamino)methyl]piperidin-1-yl]butanenitrile
CID 65251983
3-methyl-1-[4-[(2-methylpropylamino)methyl]piperidin-1-yl]butan-2-ol
CID 114249996
2-methyl-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]propan-1-amine
CID 62592050
2-methyl-N-[[1-(2-methylpentyl)piperidin-4-yl]methyl]propan-1-amine
CID 62592590
6-[4-[(2-methylpropylamino)methyl]piperidin-1-yl]hexan-1-ol
CID 107707143
2-methyl-N-[[1-[2-(3-methylbutoxy)ethyl]piperidin-4-yl]methyl]propan-1-amine
CID 62591338
1-methoxy-3-[4-[(2-methylpropylamino)methyl]piperidin-1-yl]propan-2-ol
CID 63929279
2-methyl-N-[[1-(oxan-4-yl)piperidin-4-yl]methyl]propan-1-amine
CID 63937896
N-[(1-ethylsulfonylpiperidin-4-yl)methyl]-2-methylpropan-1-amine
CID 63878751
N-tert-butyl-2-[4-[(2-methylpropylamino)methyl]piperidin-1-yl]acetamide
CID 63848272
2-methyl-N-[[1-(2-piperidin-1-ylethyl)pyrrolidin-3-yl]methyl]propan-1-amine
CID 55081254
N-[[1-(2-cyclopentyloxyethyl)pyrrolidin-3-yl]methyl]-2-methylpropan-1-amine
CID 63829128

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-methylpropylamino)methyl]piperidin-1-yl]acetonitrile?
The IUPAC name of 2-[4-[(2-methylpropylamino)methyl]piperidin-1-yl]acetonitrile (CID 63849301) is 2-[4-[(2-methylpropylamino)methyl]piperidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[(2-methylpropylamino)methyl]piperidin-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[(2-methylpropylamino)methyl]piperidin-1-yl]acetonitrile is CC(C)CNCC1CCN(CC#N)CC1.
What is the InChIKey of 2-[4-[(2-methylpropylamino)methyl]piperidin-1-yl]acetonitrile?
The InChIKey is YPLFUWMNOMSKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3/c1-11(2)9-14-10-12-3-6-15(7-4-12)8-5-13/h11-12,14H,3-4,6-10H2,1-2H3.
What are the key properties of 2-[4-[(2-methylpropylamino)methyl]piperidin-1-yl]acetonitrile?
2-[4-[(2-methylpropylamino)methyl]piperidin-1-yl]acetonitrile has a molecular weight of 209.34 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-methylpropylamino)methyl]piperidin-1-yl]acetonitrile is sourced from PubChem (CID 63849301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).