4-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]butanenitrile

C14H27N3O — CID 95309198

IUPAC4-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]butanenitrile
SMILESCC(C)(C)[C@@H](O)CN1CCN(CCCC#N)CC1
InChIInChI=1S/C14H27N3O/c1-14(2,3)13(18)12-17-10-8-16(9-11-17)7-5-4-6-15/h13,18H,4-5,7-12H2,1-3H3/t13-/m0/s1
InChIKeyKMDNJPBNTKHKCH-ZDUSSCGKSA-N
MW253.39 g/mol
LogP1.31
Rot. Bonds5

About 4-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]butanenitrile

4-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]butanenitrile (PubChem CID 95309198) has the molecular formula C14H27N3O and a molecular weight of 253.39 g/mol. Its IUPAC name is 4-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]butanenitrile.

Molecular Properties

Compound Name4-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]butanenitrile
PubChem CID95309198
Molecular FormulaC14H27N3O
Molecular Weight253.39 g/mol
Exact Mass253.22
IUPAC Name4-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]butanenitrile
SMILESCC(C)(C)[C@@H](O)CN1CCN(CCCC#N)CC1
InChIInChI=1S/C14H27N3O/c1-14(2,3)13(18)12-17-10-8-16(9-11-17)7-5-4-6-15/h13,18H,4-5,7-12H2,1-3H3/t13-/m0/s1
InChIKeyKMDNJPBNTKHKCH-ZDUSSCGKSA-N
XLogP1.31
TPSA50.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]butanenitrile?
The IUPAC name of 4-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]butanenitrile (CID 95309198) is 4-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]butanenitrile.
What is the SMILES notation for 4-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]butanenitrile?
The canonical SMILES for 4-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]butanenitrile is CC(C)(C)[C@@H](O)CN1CCN(CCCC#N)CC1.
What is the InChIKey of 4-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]butanenitrile?
The InChIKey is KMDNJPBNTKHKCH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H27N3O/c1-14(2,3)13(18)12-17-10-8-16(9-11-17)7-5-4-6-15/h13,18H,4-5,7-12H2,1-3H3/t13-/m0/s1.
What are the key properties of 4-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]butanenitrile?
4-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]butanenitrile has a molecular weight of 253.39 g/mol, XLogP of 1.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2R)-2-hydroxy-3,3-dimethylbutyl]piperazin-1-yl]butanenitrile is sourced from PubChem (CID 95309198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).