4-[[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]methyl-methylamino]butanenitrile

C14H27N3O — CID 95339513

IUPAC4-[[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]methyl-methylamino]butanenitrile
SMILESC[C@H](O)CN1CCC(CN(C)CCCC#N)CC1
InChIInChI=1S/C14H27N3O/c1-13(18)11-17-9-5-14(6-10-17)12-16(2)8-4-3-7-15/h13-14,18H,3-6,8-12H2,1-2H3/t13-/m0/s1
InChIKeyMOZVPTBGYADIER-ZDUSSCGKSA-N
MW253.39 g/mol
LogP1.31
Rot. Bonds7

About 4-[[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]methyl-methylamino]butanenitrile

4-[[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]methyl-methylamino]butanenitrile (PubChem CID 95339513) has the molecular formula C14H27N3O and a molecular weight of 253.39 g/mol. Its IUPAC name is 4-[[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]methyl-methylamino]butanenitrile.

Molecular Properties

Compound Name4-[[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]methyl-methylamino]butanenitrile
PubChem CID95339513
Molecular FormulaC14H27N3O
Molecular Weight253.39 g/mol
Exact Mass253.22
IUPAC Name4-[[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]methyl-methylamino]butanenitrile
SMILESC[C@H](O)CN1CCC(CN(C)CCCC#N)CC1
InChIInChI=1S/C14H27N3O/c1-13(18)11-17-9-5-14(6-10-17)12-16(2)8-4-3-7-15/h13-14,18H,3-6,8-12H2,1-2H3/t13-/m0/s1
InChIKeyMOZVPTBGYADIER-ZDUSSCGKSA-N
XLogP1.31
TPSA50.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]methyl-methylamino]butanenitrile with MolForge

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Related Compounds

(2R)-1-[4-[[methyl(3-methylsulfonylpropyl)amino]methyl]piperidin-1-yl]propan-2-ol
CID 95314347
1-[4-[[methyl(3-morpholin-4-ylpropyl)amino]methyl]piperidin-1-yl]propan-2-ol
CID 71925951
(2R)-1-[4-[[methyl(3-morpholin-4-ylpropyl)amino]methyl]piperidin-1-yl]propan-2-ol
CID 97087148
3-[[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]methyl-methylamino]propanamide
CID 95314387
4-[cyclopentylmethyl(methyl)amino]butanenitrile
CID 62060389
4-[[[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]methyl-methylamino]methyl]benzonitrile
CID 95313414
(2S)-1-[4-[[methyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]methyl]piperidin-1-yl]propan-2-ol
CID 95327699
(2R)-1-[4-[[methyl(2-pyridin-4-ylethyl)amino]methyl]piperidin-1-yl]propan-2-ol
CID 95318062
4-[[(3R)-1-benzylpyrrolidin-3-yl]methyl-methylamino]butanenitrile
CID 96519503
3-[[[1-[(2R)-2-hydroxypropyl]piperidin-4-yl]methyl-methylamino]methyl]benzonitrile
CID 95344064
3-[[[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]methyl-methylamino]methyl]benzonitrile
CID 95344063
3-amino-N-[[1-(2-hydroxypropyl)piperidin-4-yl]methyl]-N,2-dimethylbutanamide;dihydrochloride
CID 120503814

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]methyl-methylamino]butanenitrile?
The IUPAC name of 4-[[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]methyl-methylamino]butanenitrile (CID 95339513) is 4-[[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]methyl-methylamino]butanenitrile.
What is the SMILES notation for 4-[[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]methyl-methylamino]butanenitrile?
The canonical SMILES for 4-[[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]methyl-methylamino]butanenitrile is C[C@H](O)CN1CCC(CN(C)CCCC#N)CC1.
What is the InChIKey of 4-[[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]methyl-methylamino]butanenitrile?
The InChIKey is MOZVPTBGYADIER-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H27N3O/c1-13(18)11-17-9-5-14(6-10-17)12-16(2)8-4-3-7-15/h13-14,18H,3-6,8-12H2,1-2H3/t13-/m0/s1.
What are the key properties of 4-[[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]methyl-methylamino]butanenitrile?
4-[[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]methyl-methylamino]butanenitrile has a molecular weight of 253.39 g/mol, XLogP of 1.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]methyl-methylamino]butanenitrile is sourced from PubChem (CID 95339513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).