2-[3-(2,2-dimethylpropylamino)-5-(1-hydroxypropyl)piperidin-1-yl]acetonitrile

C15H29N3O — CID 83995432

IUPAC2-[3-(2,2-dimethylpropylamino)-5-(1-hydroxypropyl)piperidin-1-yl]acetonitrile
SMILESCCC(O)C1CC(NCC(C)(C)C)CN(CC#N)C1
InChIInChI=1S/C15H29N3O/c1-5-14(19)12-8-13(17-11-15(2,3)4)10-18(9-12)7-6-16/h12-14,17,19H,5,7-11H2,1-4H3
InChIKeyFYYSHXRYFFCQBQ-UHFFFAOYSA-N
MW267.42 g/mol
LogP1.61
Rot. Bonds5

About 2-[3-(2,2-dimethylpropylamino)-5-(1-hydroxypropyl)piperidin-1-yl]acetonitrile

2-[3-(2,2-dimethylpropylamino)-5-(1-hydroxypropyl)piperidin-1-yl]acetonitrile (PubChem CID 83995432) has the molecular formula C15H29N3O and a molecular weight of 267.42 g/mol. Its IUPAC name is 2-[3-(2,2-dimethylpropylamino)-5-(1-hydroxypropyl)piperidin-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(2,2-dimethylpropylamino)-5-(1-hydroxypropyl)piperidin-1-yl]acetonitrile
PubChem CID83995432
Molecular FormulaC15H29N3O
Molecular Weight267.42 g/mol
Exact Mass267.23
IUPAC Name2-[3-(2,2-dimethylpropylamino)-5-(1-hydroxypropyl)piperidin-1-yl]acetonitrile
SMILESCCC(O)C1CC(NCC(C)(C)C)CN(CC#N)C1
InChIInChI=1S/C15H29N3O/c1-5-14(19)12-8-13(17-11-15(2,3)4)10-18(9-12)7-6-16/h12-14,17,19H,5,7-11H2,1-4H3
InChIKeyFYYSHXRYFFCQBQ-UHFFFAOYSA-N
XLogP1.61
TPSA59.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.42
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[1-(cyanomethyl)-5-(1-hydroxypropyl)piperidin-3-yl]carbamate
CID 112543535
1-[1-cyclopropyl-5-(2,2-dimethylpropylamino)piperidin-3-yl]propan-1-ol
CID 83995239
1-[5-(2,2-dimethylpropylamino)-1-propylpiperidin-3-yl]ethanol
CID 83994912
1-[1-(2-hydroxyethyl)-5-(2,2,2-trifluoroethylamino)piperidin-3-yl]propan-1-ol
CID 83992705
2-[3-(2,2-difluoroethylamino)-5-(1-hydroxyethyl)piperidin-1-yl]acetonitrile
CID 83993356
1-[1-ethyl-5-(ethylamino)piperidin-3-yl]propan-1-ol
CID 83990205
tert-butyl N-[1-(cyanomethyl)-5-(1-hydroxyethyl)piperidin-3-yl]carbamate
CID 112544813
2-[3-(3-methylbutylamino)-5-propan-2-ylpiperidin-1-yl]acetonitrile
CID 83996109
N-[1-(cyanomethyl)-5-propan-2-ylpiperidin-3-yl]-2-methylpropanamide
CID 112542922
1-[1-(2-aminoethyl)-5-(ethylamino)piperidin-3-yl]propan-1-ol
CID 83990763
2-[3-(2,2-difluoroethylamino)-5-(2-hydroxybutyl)piperidin-1-yl]acetonitrile
CID 83993358
1-[1-(2-hydroxyethyl)-5-(methylamino)piperidin-3-yl]propan-1-ol
CID 83990104

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2,2-dimethylpropylamino)-5-(1-hydroxypropyl)piperidin-1-yl]acetonitrile?
The IUPAC name of 2-[3-(2,2-dimethylpropylamino)-5-(1-hydroxypropyl)piperidin-1-yl]acetonitrile (CID 83995432) is 2-[3-(2,2-dimethylpropylamino)-5-(1-hydroxypropyl)piperidin-1-yl]acetonitrile.
What is the SMILES notation for 2-[3-(2,2-dimethylpropylamino)-5-(1-hydroxypropyl)piperidin-1-yl]acetonitrile?
The canonical SMILES for 2-[3-(2,2-dimethylpropylamino)-5-(1-hydroxypropyl)piperidin-1-yl]acetonitrile is CCC(O)C1CC(NCC(C)(C)C)CN(CC#N)C1.
What is the InChIKey of 2-[3-(2,2-dimethylpropylamino)-5-(1-hydroxypropyl)piperidin-1-yl]acetonitrile?
The InChIKey is FYYSHXRYFFCQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O/c1-5-14(19)12-8-13(17-11-15(2,3)4)10-18(9-12)7-6-16/h12-14,17,19H,5,7-11H2,1-4H3.
What are the key properties of 2-[3-(2,2-dimethylpropylamino)-5-(1-hydroxypropyl)piperidin-1-yl]acetonitrile?
2-[3-(2,2-dimethylpropylamino)-5-(1-hydroxypropyl)piperidin-1-yl]acetonitrile has a molecular weight of 267.42 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2,2-dimethylpropylamino)-5-(1-hydroxypropyl)piperidin-1-yl]acetonitrile is sourced from PubChem (CID 83995432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).