2-[(5-hydroxy-2,2-dimethylpentyl)amino]acetonitrile

C9H18N2O — CID 106147054

IUPAC2-[(5-hydroxy-2,2-dimethylpentyl)amino]acetonitrile
SMILESCC(C)(CCCO)CNCC#N
InChIInChI=1S/C9H18N2O/c1-9(2,4-3-7-12)8-11-6-5-10/h11-12H,3-4,6-8H2,1-2H3
InChIKeyJGICEGNUBGVTQB-UHFFFAOYSA-N
MW170.26 g/mol
LogP0.90
Rot. Bonds6

About 2-[(5-hydroxy-2,2-dimethylpentyl)amino]acetonitrile

2-[(5-hydroxy-2,2-dimethylpentyl)amino]acetonitrile (PubChem CID 106147054) has the molecular formula C9H18N2O and a molecular weight of 170.26 g/mol. Its IUPAC name is 2-[(5-hydroxy-2,2-dimethylpentyl)amino]acetonitrile.

Molecular Properties

Compound Name2-[(5-hydroxy-2,2-dimethylpentyl)amino]acetonitrile
PubChem CID106147054
Molecular FormulaC9H18N2O
Molecular Weight170.26 g/mol
Exact Mass170.14
IUPAC Name2-[(5-hydroxy-2,2-dimethylpentyl)amino]acetonitrile
SMILESCC(C)(CCCO)CNCC#N
InChIInChI=1S/C9H18N2O/c1-9(2,4-3-7-12)8-11-6-5-10/h11-12H,3-4,6-8H2,1-2H3
InChIKeyJGICEGNUBGVTQB-UHFFFAOYSA-N
XLogP0.90
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(4-hydroxybutylamino)-4,4-dimethylpentan-1-ol
CID 106147208
5-[(3-methoxy-3-methylbutyl)amino]-4,4-dimethylpentan-1-ol
CID 106144667
4,4-dimethyl-5-(prop-2-enylamino)pentan-1-ol
CID 106147093
5-(3-fluoropropylamino)-4,4-dimethylpentan-1-ol
CID 106147019
4,4-dimethyl-5-(3,3,3-trifluoropropylamino)pentan-1-ol
CID 106147109
5-(4-methoxybutylamino)-4,4-dimethylpentan-1-ol
CID 106147134
4,4-dimethyl-5-(3-methylbut-2-enylamino)pentan-1-ol
CID 106547377
4,4-dimethyl-5-(3-methylbutylamino)pentan-1-ol
CID 103578749
4-[(4-hydroxy-2,2-dimethylbutyl)amino]-2,2-dimethylbutanenitrile
CID 106146761
5-(2-hydroxybutylamino)-4,4-dimethylpentan-1-ol
CID 106147089
5-(cyclohexylmethylamino)-4,4-dimethylpentan-1-ol
CID 103897688
4,4-dimethyl-5-(2-propan-2-yloxyethylamino)pentan-1-ol
CID 106147209

Frequently Asked Questions

What is the IUPAC name of 2-[(5-hydroxy-2,2-dimethylpentyl)amino]acetonitrile?
The IUPAC name of 2-[(5-hydroxy-2,2-dimethylpentyl)amino]acetonitrile (CID 106147054) is 2-[(5-hydroxy-2,2-dimethylpentyl)amino]acetonitrile.
What is the SMILES notation for 2-[(5-hydroxy-2,2-dimethylpentyl)amino]acetonitrile?
The canonical SMILES for 2-[(5-hydroxy-2,2-dimethylpentyl)amino]acetonitrile is CC(C)(CCCO)CNCC#N.
What is the InChIKey of 2-[(5-hydroxy-2,2-dimethylpentyl)amino]acetonitrile?
The InChIKey is JGICEGNUBGVTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O/c1-9(2,4-3-7-12)8-11-6-5-10/h11-12H,3-4,6-8H2,1-2H3.
What are the key properties of 2-[(5-hydroxy-2,2-dimethylpentyl)amino]acetonitrile?
2-[(5-hydroxy-2,2-dimethylpentyl)amino]acetonitrile has a molecular weight of 170.26 g/mol, XLogP of 0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-hydroxy-2,2-dimethylpentyl)amino]acetonitrile is sourced from PubChem (CID 106147054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).