2-methylhexan-2-yl N-aminocarbamate

C8H18N2O2 — CID 163750703

IUPAC2-methylhexan-2-yl N-aminocarbamate
SMILESCCCCC(C)(C)OC(=O)NN
InChIInChI=1S/C8H18N2O2/c1-4-5-6-8(2,3)12-7(11)10-9/h4-6,9H2,1-3H3,(H,10,11)
InChIKeyLPTLSTUBKXOKCC-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.56
Rot. Bonds4

About 2-methylhexan-2-yl N-aminocarbamate

2-methylhexan-2-yl N-aminocarbamate (PubChem CID 163750703) has the molecular formula C8H18N2O2 and a molecular weight of 174.24 g/mol. Its IUPAC name is 2-methylhexan-2-yl N-aminocarbamate.

Molecular Properties

Compound Name2-methylhexan-2-yl N-aminocarbamate
PubChem CID163750703
Molecular FormulaC8H18N2O2
Molecular Weight174.24 g/mol
Exact Mass174.14
IUPAC Name2-methylhexan-2-yl N-aminocarbamate
SMILESCCCCC(C)(C)OC(=O)NN
InChIInChI=1S/C8H18N2O2/c1-4-5-6-8(2,3)12-7(11)10-9/h4-6,9H2,1-3H3,(H,10,11)
InChIKeyLPTLSTUBKXOKCC-UHFFFAOYSA-N
XLogP1.56
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

2-methylhexan-2-yl 2-hydroxypropanoate
CID 140737636
2-methylhexan-2-yl N-(2-oxoethyl)carbamate
CID 138646437
(4-amino-2-methylbutan-2-yl) hexanoate
CID 175123219
5-(2-methylhexan-2-yloxy)-5-oxopentanoic acid
CID 174159851
2-methylpentan-2-yl N-(3-hydroxypropyl)carbamate
CID 155665020
2-(2-methylheptan-2-yloxycarbonylamino)ethylphosphonic acid
CID 58871412
henicosyl N-aminocarbamate
CID 174861039
5-butylnonan-5-yl methyl carbonate
CID 141441033
octyl N-aminocarbamate
CID 129323256
tert-butyl N-[(2S)-2-methyl-1-oxohexan-2-yl]carbamate
CID 122599124
acetic acid;tert-butyl N-aminocarbamate
CID 174608013
2-methyloctan-2-yl 2,2,2-trifluoroacetate
CID 131843846

Frequently Asked Questions

What is the IUPAC name of 2-methylhexan-2-yl N-aminocarbamate?
The IUPAC name of 2-methylhexan-2-yl N-aminocarbamate (CID 163750703) is 2-methylhexan-2-yl N-aminocarbamate.
What is the SMILES notation for 2-methylhexan-2-yl N-aminocarbamate?
The canonical SMILES for 2-methylhexan-2-yl N-aminocarbamate is CCCCC(C)(C)OC(=O)NN.
What is the InChIKey of 2-methylhexan-2-yl N-aminocarbamate?
The InChIKey is LPTLSTUBKXOKCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O2/c1-4-5-6-8(2,3)12-7(11)10-9/h4-6,9H2,1-3H3,(H,10,11).
What are the key properties of 2-methylhexan-2-yl N-aminocarbamate?
2-methylhexan-2-yl N-aminocarbamate has a molecular weight of 174.24 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylhexan-2-yl N-aminocarbamate is sourced from PubChem (CID 163750703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).