2-(4-tert-butylcyclohexyl)-2-(3-hydroxypropylamino)acetonitrile

C15H28N2O — CID 113428523

IUPAC2-(4-tert-butylcyclohexyl)-2-(3-hydroxypropylamino)acetonitrile
SMILESCC(C)(C)C1CCC(C(C#N)NCCCO)CC1
InChIInChI=1S/C15H28N2O/c1-15(2,3)13-7-5-12(6-8-13)14(11-16)17-9-4-10-18/h12-14,17-18H,4-10H2,1-3H3
InChIKeyIOJKCBUAOAQFJK-UHFFFAOYSA-N
MW252.40 g/mol
LogP2.70
Rot. Bonds5

About 2-(4-tert-butylcyclohexyl)-2-(3-hydroxypropylamino)acetonitrile

2-(4-tert-butylcyclohexyl)-2-(3-hydroxypropylamino)acetonitrile (PubChem CID 113428523) has the molecular formula C15H28N2O and a molecular weight of 252.40 g/mol. Its IUPAC name is 2-(4-tert-butylcyclohexyl)-2-(3-hydroxypropylamino)acetonitrile.

Molecular Properties

Compound Name2-(4-tert-butylcyclohexyl)-2-(3-hydroxypropylamino)acetonitrile
PubChem CID113428523
Molecular FormulaC15H28N2O
Molecular Weight252.40 g/mol
Exact Mass252.22
IUPAC Name2-(4-tert-butylcyclohexyl)-2-(3-hydroxypropylamino)acetonitrile
SMILESCC(C)(C)C1CCC(C(C#N)NCCCO)CC1
InChIInChI=1S/C15H28N2O/c1-15(2,3)13-7-5-12(6-8-13)14(11-16)17-9-4-10-18/h12-14,17-18H,4-10H2,1-3H3
InChIKeyIOJKCBUAOAQFJK-UHFFFAOYSA-N
XLogP2.70
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-(4-tert-butylcyclohexyl)-2-(3-hydroxypropylamino)acetonitrile?
The IUPAC name of 2-(4-tert-butylcyclohexyl)-2-(3-hydroxypropylamino)acetonitrile (CID 113428523) is 2-(4-tert-butylcyclohexyl)-2-(3-hydroxypropylamino)acetonitrile.
What is the SMILES notation for 2-(4-tert-butylcyclohexyl)-2-(3-hydroxypropylamino)acetonitrile?
The canonical SMILES for 2-(4-tert-butylcyclohexyl)-2-(3-hydroxypropylamino)acetonitrile is CC(C)(C)C1CCC(C(C#N)NCCCO)CC1.
What is the InChIKey of 2-(4-tert-butylcyclohexyl)-2-(3-hydroxypropylamino)acetonitrile?
The InChIKey is IOJKCBUAOAQFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O/c1-15(2,3)13-7-5-12(6-8-13)14(11-16)17-9-4-10-18/h12-14,17-18H,4-10H2,1-3H3.
What are the key properties of 2-(4-tert-butylcyclohexyl)-2-(3-hydroxypropylamino)acetonitrile?
2-(4-tert-butylcyclohexyl)-2-(3-hydroxypropylamino)acetonitrile has a molecular weight of 252.40 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylcyclohexyl)-2-(3-hydroxypropylamino)acetonitrile is sourced from PubChem (CID 113428523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).