1-isocyano-N-methylbutan-1-amine

C6H12N2 — CID 58298346

IUPAC1-isocyano-N-methylbutan-1-amine
SMILES[C-]#[N+]C(CCC)NC
InChIInChI=1S/C6H12N2/c1-4-5-6(7-2)8-3/h6-7H,4-5H2,1-2H3
InChIKeySFWPCNDZTWVDOD-UHFFFAOYSA-N
MW112.18 g/mol
LogP1.25
Rot. Bonds3

About 1-isocyano-N-methylbutan-1-amine

1-isocyano-N-methylbutan-1-amine (PubChem CID 58298346) has the molecular formula C6H12N2 and a molecular weight of 112.18 g/mol. Its IUPAC name is 1-isocyano-N-methylbutan-1-amine.

Molecular Properties

Compound Name1-isocyano-N-methylbutan-1-amine
PubChem CID58298346
Molecular FormulaC6H12N2
Molecular Weight112.18 g/mol
Exact Mass112.10
IUPAC Name1-isocyano-N-methylbutan-1-amine
SMILES[C-]#[N+]C(CCC)NC
InChIInChI=1S/C6H12N2/c1-4-5-6(7-2)8-3/h6-7H,4-5H2,1-2H3
InChIKeySFWPCNDZTWVDOD-UHFFFAOYSA-N
XLogP1.25
TPSA16.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.18
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-methylpentan-2-amine;hydrochloride
CID 42919600
1-chloro-N-methylbutan-1-amine
CID 22396140
ethane;(2S)-N-methylpentan-2-amine
CID 143603159
N,2,2-trimethyl-4-propylheptan-3-amine
CID 115854216
2-methylpentane
CID 7892
3-tert-butyl-2,2-dimethylhexane
CID 53428784
(3S)-N,2,2-trimethylhexan-3-amine
CID 155282870
1-(methylamino)pentane-1,2-diol
CID 57263326
cyclohexane;N,4-dimethylheptan-2-amine
CID 144521968
1-cyclopropyl-N-methyl-2-propylpentan-1-amine
CID 104994098
azane;2-methylpentane
CID 87098569
azane;2-methylpentane
CID 18347292

Frequently Asked Questions

What is the IUPAC name of 1-isocyano-N-methylbutan-1-amine?
The IUPAC name of 1-isocyano-N-methylbutan-1-amine (CID 58298346) is 1-isocyano-N-methylbutan-1-amine.
What is the SMILES notation for 1-isocyano-N-methylbutan-1-amine?
The canonical SMILES for 1-isocyano-N-methylbutan-1-amine is [C-]#[N+]C(CCC)NC.
What is the InChIKey of 1-isocyano-N-methylbutan-1-amine?
The InChIKey is SFWPCNDZTWVDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2/c1-4-5-6(7-2)8-3/h6-7H,4-5H2,1-2H3.
What are the key properties of 1-isocyano-N-methylbutan-1-amine?
1-isocyano-N-methylbutan-1-amine has a molecular weight of 112.18 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyano-N-methylbutan-1-amine is sourced from PubChem (CID 58298346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).