2,2-dimethyl-4-[4-[(2-methylpropylamino)methyl]piperidin-1-yl]butanenitrile

C16H31N3 — CID 65251983

IUPAC2,2-dimethyl-4-[4-[(2-methylpropylamino)methyl]piperidin-1-yl]butanenitrile
SMILESCC(C)CNCC1CCN(CCC(C)(C)C#N)CC1
InChIInChI=1S/C16H31N3/c1-14(2)11-18-12-15-5-8-19(9-6-15)10-7-16(3,4)13-17/h14-15,18H,5-12H2,1-4H3
InChIKeyXAYUFCUJCCTDAI-UHFFFAOYSA-N
MW265.44 g/mol
LogP2.88
Rot. Bonds7

About 2,2-dimethyl-4-[4-[(2-methylpropylamino)methyl]piperidin-1-yl]butanenitrile

2,2-dimethyl-4-[4-[(2-methylpropylamino)methyl]piperidin-1-yl]butanenitrile (PubChem CID 65251983) has the molecular formula C16H31N3 and a molecular weight of 265.44 g/mol. Its IUPAC name is 2,2-dimethyl-4-[4-[(2-methylpropylamino)methyl]piperidin-1-yl]butanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-4-[4-[(2-methylpropylamino)methyl]piperidin-1-yl]butanenitrile
PubChem CID65251983
Molecular FormulaC16H31N3
Molecular Weight265.44 g/mol
Exact Mass265.25
IUPAC Name2,2-dimethyl-4-[4-[(2-methylpropylamino)methyl]piperidin-1-yl]butanenitrile
SMILESCC(C)CNCC1CCN(CCC(C)(C)C#N)CC1
InChIInChI=1S/C16H31N3/c1-14(2)11-18-12-15-5-8-19(9-6-15)10-7-16(3,4)13-17/h14-15,18H,5-12H2,1-4H3
InChIKeyXAYUFCUJCCTDAI-UHFFFAOYSA-N
XLogP2.88
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(hydroxymethyl)piperidin-1-yl]-2,2-dimethylbutanenitrile
CID 65251805
2-[4-[(2-methylpropylamino)methyl]piperidin-1-yl]acetonitrile
CID 63849301
2,2-dimethyl-4-(4-propan-2-ylpiperidin-1-yl)butanenitrile
CID 103925448
2,2-dimethyl-5-[4-[(propan-2-ylamino)methyl]piperidin-1-yl]pentanenitrile
CID 65255387
4-[4-(aminomethyl)piperidin-1-yl]-2,2-dimethylbutanenitrile
CID 65250779
2,2-dimethyl-4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butanenitrile
CID 65251719
6-[4-[(2-methoxyethylamino)methyl]piperidin-1-yl]-2,2-dimethylhexanenitrile
CID 106714578
6-[4-[(2-methylpropylamino)methyl]piperidin-1-yl]hexan-1-ol
CID 107707143
N-tert-butyl-2-[4-[(2-methylpropylamino)methyl]piperidin-1-yl]acetamide
CID 63848272
2-methyl-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]propan-1-amine
CID 62592050
2-methyl-N-[[1-[2-(3-methylbutoxy)ethyl]piperidin-4-yl]methyl]propan-1-amine
CID 62591338
2-methyl-N-[[1-(2-piperidin-1-ylethyl)pyrrolidin-3-yl]methyl]propan-1-amine
CID 55081254

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[4-[(2-methylpropylamino)methyl]piperidin-1-yl]butanenitrile?
The IUPAC name of 2,2-dimethyl-4-[4-[(2-methylpropylamino)methyl]piperidin-1-yl]butanenitrile (CID 65251983) is 2,2-dimethyl-4-[4-[(2-methylpropylamino)methyl]piperidin-1-yl]butanenitrile.
What is the SMILES notation for 2,2-dimethyl-4-[4-[(2-methylpropylamino)methyl]piperidin-1-yl]butanenitrile?
The canonical SMILES for 2,2-dimethyl-4-[4-[(2-methylpropylamino)methyl]piperidin-1-yl]butanenitrile is CC(C)CNCC1CCN(CCC(C)(C)C#N)CC1.
What is the InChIKey of 2,2-dimethyl-4-[4-[(2-methylpropylamino)methyl]piperidin-1-yl]butanenitrile?
The InChIKey is XAYUFCUJCCTDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3/c1-14(2)11-18-12-15-5-8-19(9-6-15)10-7-16(3,4)13-17/h14-15,18H,5-12H2,1-4H3.
What are the key properties of 2,2-dimethyl-4-[4-[(2-methylpropylamino)methyl]piperidin-1-yl]butanenitrile?
2,2-dimethyl-4-[4-[(2-methylpropylamino)methyl]piperidin-1-yl]butanenitrile has a molecular weight of 265.44 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[4-[(2-methylpropylamino)methyl]piperidin-1-yl]butanenitrile is sourced from PubChem (CID 65251983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).