4-amino-2,2,4-trimethylpentan-1-ol;benzyl carbonochloridate

C16H26ClNO3 — CID 54543546

IUPAC4-amino-2,2,4-trimethylpentan-1-ol;benzyl carbonochloridate
SMILESCC(C)(N)CC(C)(C)CO.O=C(Cl)OCc1ccccc1
InChIInChI=1S/C8H7ClO2.C8H19NO/c9-8(10)11-6-7-4-2-1-3-5-7;1-7(2,6-10)5-8(3,4)9/h1-5H,6H2;10H,5-6,9H2,1-4H3
InChIKeyZEYDWUFOOWXYMG-UHFFFAOYSA-N
MW315.84 g/mol
LogP3.69
Rot. Bonds5

About 4-amino-2,2,4-trimethylpentan-1-ol;benzyl carbonochloridate

4-amino-2,2,4-trimethylpentan-1-ol;benzyl carbonochloridate (PubChem CID 54543546) has the molecular formula C16H26ClNO3 and a molecular weight of 315.84 g/mol. Its IUPAC name is 4-amino-2,2,4-trimethylpentan-1-ol;benzyl carbonochloridate.

Molecular Properties

Compound Name4-amino-2,2,4-trimethylpentan-1-ol;benzyl carbonochloridate
PubChem CID54543546
Molecular FormulaC16H26ClNO3
Molecular Weight315.84 g/mol
Exact Mass315.16
IUPAC Name4-amino-2,2,4-trimethylpentan-1-ol;benzyl carbonochloridate
SMILESCC(C)(N)CC(C)(C)CO.O=C(Cl)OCc1ccccc1
InChIInChI=1S/C8H7ClO2.C8H19NO/c9-8(10)11-6-7-4-2-1-3-5-7;1-7(2,6-10)5-8(3,4)9/h1-5H,6H2;10H,5-6,9H2,1-4H3
InChIKeyZEYDWUFOOWXYMG-UHFFFAOYSA-N
XLogP3.69
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.84
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl carbonochloridate
CID 10387
benzyl carbonochloridate;toluene
CID 86663382
[4-(carbonochloridoyloxymethyl)phenyl]methyl carbonochloridate
CID 19028303
benzyl N-(3-amino-2,2-dimethylpropyl)carbamate
CID 5001228
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
(3-tert-butylphenyl)methyl carbonochloridate
CID 174300484
(4-benzoylphenyl)methyl carbonochloridate
CID 10912734
3-O-benzyl 1-O-tert-butyl 2-amino-2-(hydroxymethyl)propanedioate
CID 151236321
benzyl 2-amino-2-phenylpropanoate
CID 54322564
benzyl (2S)-2-amino-2-methylbutanoate
CID 15660566
benzyl 2-chloro-2-oxoacetate
CID 11019858
benzyl 2-hydroxy-3,3-dimethylbutanoate
CID 15070303

Frequently Asked Questions

What is the IUPAC name of 4-amino-2,2,4-trimethylpentan-1-ol;benzyl carbonochloridate?
The IUPAC name of 4-amino-2,2,4-trimethylpentan-1-ol;benzyl carbonochloridate (CID 54543546) is 4-amino-2,2,4-trimethylpentan-1-ol;benzyl carbonochloridate.
What is the SMILES notation for 4-amino-2,2,4-trimethylpentan-1-ol;benzyl carbonochloridate?
The canonical SMILES for 4-amino-2,2,4-trimethylpentan-1-ol;benzyl carbonochloridate is CC(C)(N)CC(C)(C)CO.O=C(Cl)OCc1ccccc1.
What is the InChIKey of 4-amino-2,2,4-trimethylpentan-1-ol;benzyl carbonochloridate?
The InChIKey is ZEYDWUFOOWXYMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO2.C8H19NO/c9-8(10)11-6-7-4-2-1-3-5-7;1-7(2,6-10)5-8(3,4)9/h1-5H,6H2;10H,5-6,9H2,1-4H3.
What are the key properties of 4-amino-2,2,4-trimethylpentan-1-ol;benzyl carbonochloridate?
4-amino-2,2,4-trimethylpentan-1-ol;benzyl carbonochloridate has a molecular weight of 315.84 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2,2,4-trimethylpentan-1-ol;benzyl carbonochloridate is sourced from PubChem (CID 54543546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).