methyl (NE)-N-(1-amino-3-methylbutylidene)carbamate

C7H14N2O2 — CID 13135120

IUPACmethyl (NE)-N-(1-amino-3-methylbutylidene)carbamate
SMILESCOC(=O)/N=C(/N)CC(C)C
InChIInChI=1S/C7H14N2O2/c1-5(2)4-6(8)9-7(10)11-3/h5H,4H2,1-3H3,(H2,8,9,10)
InChIKeyJADSZGODXRSFJU-UHFFFAOYSA-N
MW158.20 g/mol
LogP1.16
Rot. Bonds2

About methyl (NE)-N-(1-amino-3-methylbutylidene)carbamate

methyl (NE)-N-(1-amino-3-methylbutylidene)carbamate (PubChem CID 13135120) has the molecular formula C7H14N2O2 and a molecular weight of 158.20 g/mol. Its IUPAC name is methyl (NE)-N-(1-amino-3-methylbutylidene)carbamate.

Molecular Properties

Compound Namemethyl (NE)-N-(1-amino-3-methylbutylidene)carbamate
PubChem CID13135120
Molecular FormulaC7H14N2O2
Molecular Weight158.20 g/mol
Exact Mass158.11
IUPAC Namemethyl (NE)-N-(1-amino-3-methylbutylidene)carbamate
SMILESCOC(=O)/N=C(/N)CC(C)C
InChIInChI=1S/C7H14N2O2/c1-5(2)4-6(8)9-7(10)11-3/h5H,4H2,1-3H3,(H2,8,9,10)
InChIKeyJADSZGODXRSFJU-UHFFFAOYSA-N
XLogP1.16
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 51.16
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-aminobutylidene)carbamate
CID 13135116
methyl (NZ)-N-(1-aminopropylidene)carbamate
CID 13135117
methyl (NE)-N-(1-amino-2-methylpropylidene)carbamate
CID 13135118
methyl (NE)-N-(1-aminopropylidene)carbamate
CID 13512046
2-methylpropyl (NE)-N-(1-aminoethylidene)carbamate
CID 20754855
N-methoxycarbonyl-2-methylpropionamidine
CID 53797302
N-methoxycarbonylisovaleramidine
CID 53944559
N-methoxycarbonylbutyramidine
CID 54117264
N-methoxycarbonylpropionamidine
CID 54240762
methyl (NZ)-N-(1-amino-2-methylpropylidene)carbamate
CID 55288936
2-methylpropyl (NZ)-N-(1-aminoethylidene)carbamate
CID 59984951
2-methylpropyl N-(1-aminoethylidene)carbamate
CID 73704618

Frequently Asked Questions

What is the IUPAC name of methyl (NE)-N-(1-amino-3-methylbutylidene)carbamate?
The IUPAC name of methyl (NE)-N-(1-amino-3-methylbutylidene)carbamate (CID 13135120) is methyl (NE)-N-(1-amino-3-methylbutylidene)carbamate.
What is the SMILES notation for methyl (NE)-N-(1-amino-3-methylbutylidene)carbamate?
The canonical SMILES for methyl (NE)-N-(1-amino-3-methylbutylidene)carbamate is COC(=O)/N=C(/N)CC(C)C.
What is the InChIKey of methyl (NE)-N-(1-amino-3-methylbutylidene)carbamate?
The InChIKey is JADSZGODXRSFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O2/c1-5(2)4-6(8)9-7(10)11-3/h5H,4H2,1-3H3,(H2,8,9,10).
What are the key properties of methyl (NE)-N-(1-amino-3-methylbutylidene)carbamate?
methyl (NE)-N-(1-amino-3-methylbutylidene)carbamate has a molecular weight of 158.20 g/mol, XLogP of 1.16, 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-amino-3-methylbutylidene)carbamate is sourced from PubChem (CID 13135120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).