methyl (NE)-N-(1-aminobutylidene)carbamate

C6H12N2O2 — CID 13135116

IUPACmethyl (NE)-N-(1-aminobutylidene)carbamate
SMILESCCC/C(N)=N\C(=O)OC
InChIInChI=1S/C6H12N2O2/c1-3-4-5(7)8-6(9)10-2/h3-4H2,1-2H3,(H2,7,8,9)
InChIKeyNLESGGMMLGGRNC-UHFFFAOYSA-N
MW144.17 g/mol
LogP0.91
Rot. Bonds2

About methyl (NE)-N-(1-aminobutylidene)carbamate

methyl (NE)-N-(1-aminobutylidene)carbamate (PubChem CID 13135116) has the molecular formula C6H12N2O2 and a molecular weight of 144.17 g/mol. Its IUPAC name is methyl (NE)-N-(1-aminobutylidene)carbamate.

Molecular Properties

Compound Namemethyl (NE)-N-(1-aminobutylidene)carbamate
PubChem CID13135116
Molecular FormulaC6H12N2O2
Molecular Weight144.17 g/mol
Exact Mass144.09
IUPAC Namemethyl (NE)-N-(1-aminobutylidene)carbamate
SMILESCCC/C(N)=N\C(=O)OC
InChIInChI=1S/C6H12N2O2/c1-3-4-5(7)8-6(9)10-2/h3-4H2,1-2H3,(H2,7,8,9)
InChIKeyNLESGGMMLGGRNC-UHFFFAOYSA-N
XLogP0.91
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.17
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl (NE)-N-(1-aminoethylidene)carbamate
CID 13118354
methyl N-(1-aminoethylidene)carbamate
CID 54362500
methyl (NZ)-N-(1-aminoethylidene)carbamate
CID 55290877
methyl (NZ)-N-(1-aminopropylidene)carbamate
CID 13135117
methyl (NE)-N-(1-amino-2-methylpropylidene)carbamate
CID 13135118
methyl (NE)-N-(1-amino-3-methylbutylidene)carbamate
CID 13135120
ethyl (NZ)-N-(1-aminopropylidene)carbamate
CID 13420729
methyl (NE)-N-(1-aminopropylidene)carbamate
CID 13512046
butyl (NE)-N-(1-aminoethylidene)carbamate
CID 20754853
propyl (NE)-N-(1-aminoethylidene)carbamate
CID 20754861
N-methoxycarbonyl-2-methylpropionamidine
CID 53797302
N-methoxycarbonylisovaleramidine
CID 53944559

Frequently Asked Questions

What is the IUPAC name of methyl (NE)-N-(1-aminobutylidene)carbamate?
The IUPAC name of methyl (NE)-N-(1-aminobutylidene)carbamate (CID 13135116) is methyl (NE)-N-(1-aminobutylidene)carbamate.
What is the SMILES notation for methyl (NE)-N-(1-aminobutylidene)carbamate?
The canonical SMILES for methyl (NE)-N-(1-aminobutylidene)carbamate is CCC/C(N)=N\C(=O)OC.
What is the InChIKey of methyl (NE)-N-(1-aminobutylidene)carbamate?
The InChIKey is NLESGGMMLGGRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O2/c1-3-4-5(7)8-6(9)10-2/h3-4H2,1-2H3,(H2,7,8,9).
What are the key properties of methyl (NE)-N-(1-aminobutylidene)carbamate?
methyl (NE)-N-(1-aminobutylidene)carbamate has a molecular weight of 144.17 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (NE)-N-(1-aminobutylidene)carbamate is sourced from PubChem (CID 13135116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).