4-amino-N-(2-ethyl-5-isocyanato-2,4,4-trimethylpentyl)-2-methylbutanamide

C16H31N3O2 — CID 88880713

IUPAC4-amino-N-(2-ethyl-5-isocyanato-2,4,4-trimethylpentyl)-2-methylbutanamide
SMILESCCC(C)(CNC(=O)C(C)CCN)CC(C)(C)CN=C=O
InChIInChI=1S/C16H31N3O2/c1-6-16(5,9-15(3,4)10-18-12-20)11-19-14(21)13(2)7-8-17/h13H,6-11,17H2,1-5H3,(H,19,21)
InChIKeyKISGJXLDDBGTQZ-UHFFFAOYSA-N
MW297.44 g/mol
LogP2.26
Rot. Bonds10

About 4-amino-N-(2-ethyl-5-isocyanato-2,4,4-trimethylpentyl)-2-methylbutanamide

4-amino-N-(2-ethyl-5-isocyanato-2,4,4-trimethylpentyl)-2-methylbutanamide (PubChem CID 88880713) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is 4-amino-N-(2-ethyl-5-isocyanato-2,4,4-trimethylpentyl)-2-methylbutanamide.

Molecular Properties

Compound Name4-amino-N-(2-ethyl-5-isocyanato-2,4,4-trimethylpentyl)-2-methylbutanamide
PubChem CID88880713
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC Name4-amino-N-(2-ethyl-5-isocyanato-2,4,4-trimethylpentyl)-2-methylbutanamide
SMILESCCC(C)(CNC(=O)C(C)CCN)CC(C)(C)CN=C=O
InChIInChI=1S/C16H31N3O2/c1-6-16(5,9-15(3,4)10-18-12-20)11-19-14(21)13(2)7-8-17/h13H,6-11,17H2,1-5H3,(H,19,21)
InChIKeyKISGJXLDDBGTQZ-UHFFFAOYSA-N
XLogP2.26
TPSA84.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-amino-N-(2-ethyl-5-isocyanato-2,4,4-trimethylpentyl)-2-methylbutanamide with MolForge

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Related Compounds

N-[6-(3,3-dimethylbutanoylamino)hexyl]-3,3-dimethylbutanamide
CID 4454112
N-Ethyl-2-isopropyl-2,4-dimethylvaleramide
CID 101044
N,N'-bis(2-ethylhexyl)butanediamide
CID 2933775
3,5,5-trimethyl-N-(2-methylpropyl)hexanamide
CID 53962467
N-(2-ethylhexyl)-2,2-dimethylbutanamide
CID 88273765
N-ethyl-3,5,5-trimethylhexanamide
CID 88875392
3,5,5-trimethyl-N-pentylhexanamide
CID 151425945
2-tert-butyl-N-[4-(diaminomethylideneamino)butyl]-4,4-dimethylpentanamide
CID 20759430
3-imino-N-[6-(3-iminobutanoylamino)-3,3,5-trimethylhexyl]butanamide
CID 54089084
2-Ethyl-4-(hexanoylamino)butanamide
CID 57240318
3-oxo-N-[3,5,5-trimethyl-6-(3-oxobutanoylamino)hexyl]butanamide
CID 57249072
N-(2-aminoethyl)-2,2-diethyl-4-methylpentanamide
CID 57700501

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(2-ethyl-5-isocyanato-2,4,4-trimethylpentyl)-2-methylbutanamide?
The IUPAC name of 4-amino-N-(2-ethyl-5-isocyanato-2,4,4-trimethylpentyl)-2-methylbutanamide (CID 88880713) is 4-amino-N-(2-ethyl-5-isocyanato-2,4,4-trimethylpentyl)-2-methylbutanamide.
What is the SMILES notation for 4-amino-N-(2-ethyl-5-isocyanato-2,4,4-trimethylpentyl)-2-methylbutanamide?
The canonical SMILES for 4-amino-N-(2-ethyl-5-isocyanato-2,4,4-trimethylpentyl)-2-methylbutanamide is CCC(C)(CNC(=O)C(C)CCN)CC(C)(C)CN=C=O.
What is the InChIKey of 4-amino-N-(2-ethyl-5-isocyanato-2,4,4-trimethylpentyl)-2-methylbutanamide?
The InChIKey is KISGJXLDDBGTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2/c1-6-16(5,9-15(3,4)10-18-12-20)11-19-14(21)13(2)7-8-17/h13H,6-11,17H2,1-5H3,(H,19,21).
What are the key properties of 4-amino-N-(2-ethyl-5-isocyanato-2,4,4-trimethylpentyl)-2-methylbutanamide?
4-amino-N-(2-ethyl-5-isocyanato-2,4,4-trimethylpentyl)-2-methylbutanamide has a molecular weight of 297.44 g/mol, XLogP of 2.26, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(2-ethyl-5-isocyanato-2,4,4-trimethylpentyl)-2-methylbutanamide is sourced from PubChem (CID 88880713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).