N-(2-isocyanatophenyl)-3-methylbutanamide

C12H14N2O2 — CID 169352902

IUPACN-(2-isocyanatophenyl)-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccccc1N=C=O
InChIInChI=1S/C12H14N2O2/c1-9(2)7-12(16)14-11-6-4-3-5-10(11)13-8-15/h3-6,9H,7H2,1-2H3,(H,14,16)
InChIKeyIXJKQKRAPHCHBG-UHFFFAOYSA-N
MW218.26 g/mol
LogP2.64
Rot. Bonds4

About N-(2-isocyanatophenyl)-3-methylbutanamide

N-(2-isocyanatophenyl)-3-methylbutanamide (PubChem CID 169352902) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is N-(2-isocyanatophenyl)-3-methylbutanamide.

Molecular Properties

Compound NameN-(2-isocyanatophenyl)-3-methylbutanamide
PubChem CID169352902
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC NameN-(2-isocyanatophenyl)-3-methylbutanamide
SMILESCC(C)CC(=O)Nc1ccccc1N=C=O
InChIInChI=1S/C12H14N2O2/c1-9(2)7-12(16)14-11-6-4-3-5-10(11)13-8-15/h3-6,9H,7H2,1-2H3,(H,14,16)
InChIKeyIXJKQKRAPHCHBG-UHFFFAOYSA-N
XLogP2.64
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2-isocyanatophenyl)carbamic acid;hydrochloride
CID 88747466
N-[2-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]-3-methylbutanamide
CID 168602615
N-[2-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-3-methylbutanamide
CID 24702530
2-(dimethylamino)-N-(3-isocyanato-2-methylphenyl)acetamide
CID 169353501
N-(3-acetamido-2-methylphenyl)-3-methylbutanamide
CID 39975961
N-(2-ethoxyphenyl)-3-methylbutanamide
CID 849236
2-isocyanato-N-(2-propan-2-ylphenyl)benzamide
CID 169354557
1-N,2-N,3-N,4-N-tetrakis(2-propan-2-ylphenyl)butane-1,2,3,4-tetracarboxamide
CID 67992289
N-(2-butoxyphenyl)-3-methylbutanamide
CID 19204184
N-(2-isocyanato-4-methylphenyl)propanamide
CID 169352363
methyl 2-methyl-3-(3-methylbutanoylamino)benzoate
CID 17297258
methyl 2-hydroxy-3-(3-methylbutanoylamino)benzoate
CID 108768054

Frequently Asked Questions

What is the IUPAC name of N-(2-isocyanatophenyl)-3-methylbutanamide?
The IUPAC name of N-(2-isocyanatophenyl)-3-methylbutanamide (CID 169352902) is N-(2-isocyanatophenyl)-3-methylbutanamide.
What is the SMILES notation for N-(2-isocyanatophenyl)-3-methylbutanamide?
The canonical SMILES for N-(2-isocyanatophenyl)-3-methylbutanamide is CC(C)CC(=O)Nc1ccccc1N=C=O.
What is the InChIKey of N-(2-isocyanatophenyl)-3-methylbutanamide?
The InChIKey is IXJKQKRAPHCHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-9(2)7-12(16)14-11-6-4-3-5-10(11)13-8-15/h3-6,9H,7H2,1-2H3,(H,14,16).
What are the key properties of N-(2-isocyanatophenyl)-3-methylbutanamide?
N-(2-isocyanatophenyl)-3-methylbutanamide has a molecular weight of 218.26 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-isocyanatophenyl)-3-methylbutanamide is sourced from PubChem (CID 169352902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).