N-amino-N-[4-(2-ethylhexanoylperoxy)-4-methylpentan-2-yl]carbamate

C15H29N2O5- — CID 23173050

IUPACN-amino-N-[4-(2-ethylhexanoylperoxy)-4-methylpentan-2-yl]carbamate
SMILESCCCCC(CC)C(=O)OOC(C)(C)CC(C)N(N)C(=O)[O-]
InChIInChI=1S/C15H30N2O5/c1-6-8-9-12(7-2)13(18)21-22-15(4,5)10-11(3)17(16)14(19)20/h11-12H,6-10,16H2,1-5H3,(H,19,20)/p-1
InChIKeyNJDRGEJSPYAWPF-UHFFFAOYSA-M
MW317.41 g/mol
LogP1.75
Rot. Bonds10

About N-amino-N-[4-(2-ethylhexanoylperoxy)-4-methylpentan-2-yl]carbamate

N-amino-N-[4-(2-ethylhexanoylperoxy)-4-methylpentan-2-yl]carbamate (PubChem CID 23173050) has the molecular formula C15H29N2O5- and a molecular weight of 317.41 g/mol. Its IUPAC name is N-amino-N-[4-(2-ethylhexanoylperoxy)-4-methylpentan-2-yl]carbamate.

Molecular Properties

Compound NameN-amino-N-[4-(2-ethylhexanoylperoxy)-4-methylpentan-2-yl]carbamate
PubChem CID23173050
Molecular FormulaC15H29N2O5-
Molecular Weight317.41 g/mol
Exact Mass317.21
IUPAC NameN-amino-N-[4-(2-ethylhexanoylperoxy)-4-methylpentan-2-yl]carbamate
SMILESCCCCC(CC)C(=O)OOC(C)(C)CC(C)N(N)C(=O)[O-]
InChIInChI=1S/C15H30N2O5/c1-6-8-9-12(7-2)13(18)21-22-15(4,5)10-11(3)17(16)14(19)20/h11-12H,6-10,16H2,1-5H3,(H,19,20)/p-1
InChIKeyNJDRGEJSPYAWPF-UHFFFAOYSA-M
XLogP1.75
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze N-amino-N-[4-(2-ethylhexanoylperoxy)-4-methylpentan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-carbonochloridoyloxy-2-methylpentan-2-yl) 2-ethylhexaneperoxoate
CID 54132789
(2-hydroxy-4-methylpentan-2-yl) 2-ethylhexaneperoxoate
CID 139926955
[2-(2-hydroperoxy-3-methylpentan-2-yl)peroxy-3-methylpentan-2-yl] 2-ethylhexaneperoxoate
CID 11143682
5-(2-ethylhexanoylperoxy)hexan-2-yl 2-ethylhexaneperoxoate
CID 57193708
butyl (2S)-2-ethylhexaneperoxoate
CID 94864454
2-cyclohexylpropan-2-yl 2-ethylhexaneperoxoate
CID 71344963
1-hydroxyethyl 2-ethylhexanoate
CID 22112693
2-ethylhexanoylperoxy 2-ethyl-2-(2-methylpropyl)hexaneperoxoate
CID 54330811
[3-(2-ethylhexanoylperoxy)-3-methylbutyl] 3,5-ditert-butyl-4-hydroxybenzoate
CID 54073529
2,2-dimethylpropanoyl 2-ethylhexanoate
CID 57098053
2,2-dimethylpropyl 2-ethylhexanoate
CID 22213615
2-methylpropyl (2S)-2-ethylhexanoate
CID 40565508

Frequently Asked Questions

What is the IUPAC name of N-amino-N-[4-(2-ethylhexanoylperoxy)-4-methylpentan-2-yl]carbamate?
The IUPAC name of N-amino-N-[4-(2-ethylhexanoylperoxy)-4-methylpentan-2-yl]carbamate (CID 23173050) is N-amino-N-[4-(2-ethylhexanoylperoxy)-4-methylpentan-2-yl]carbamate.
What is the SMILES notation for N-amino-N-[4-(2-ethylhexanoylperoxy)-4-methylpentan-2-yl]carbamate?
The canonical SMILES for N-amino-N-[4-(2-ethylhexanoylperoxy)-4-methylpentan-2-yl]carbamate is CCCCC(CC)C(=O)OOC(C)(C)CC(C)N(N)C(=O)[O-].
What is the InChIKey of N-amino-N-[4-(2-ethylhexanoylperoxy)-4-methylpentan-2-yl]carbamate?
The InChIKey is NJDRGEJSPYAWPF-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H30N2O5/c1-6-8-9-12(7-2)13(18)21-22-15(4,5)10-11(3)17(16)14(19)20/h11-12H,6-10,16H2,1-5H3,(H,19,20)/p-1.
What are the key properties of N-amino-N-[4-(2-ethylhexanoylperoxy)-4-methylpentan-2-yl]carbamate?
N-amino-N-[4-(2-ethylhexanoylperoxy)-4-methylpentan-2-yl]carbamate has a molecular weight of 317.41 g/mol, XLogP of 1.75, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-N-[4-(2-ethylhexanoylperoxy)-4-methylpentan-2-yl]carbamate is sourced from PubChem (CID 23173050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).