3-[[amino(phenyl)methylidene]amino]-3-methylbutanamide

C12H17N3O — CID 106098545

IUPAC3-[[amino(phenyl)methylidene]amino]-3-methylbutanamide
SMILESCC(C)(CC(N)=O)/N=C(\N)c1ccccc1
InChIInChI=1S/C12H17N3O/c1-12(2,8-10(13)16)15-11(14)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H2,13,16)(H2,14,15)
InChIKeyBJKJGRNAKHAIMW-UHFFFAOYSA-N
MW219.29 g/mol
LogP1.05
Rot. Bonds4

About 3-[[amino(phenyl)methylidene]amino]-3-methylbutanamide

3-[[amino(phenyl)methylidene]amino]-3-methylbutanamide (PubChem CID 106098545) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 3-[[amino(phenyl)methylidene]amino]-3-methylbutanamide.

Molecular Properties

Compound Name3-[[amino(phenyl)methylidene]amino]-3-methylbutanamide
PubChem CID106098545
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name3-[[amino(phenyl)methylidene]amino]-3-methylbutanamide
SMILESCC(C)(CC(N)=O)/N=C(\N)c1ccccc1
InChIInChI=1S/C12H17N3O/c1-12(2,8-10(13)16)15-11(14)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H2,13,16)(H2,14,15)
InChIKeyBJKJGRNAKHAIMW-UHFFFAOYSA-N
XLogP1.05
TPSA81.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.05
H-Bond Donors ≤ 52
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

3-[[anilino(hydrazinyl)methylidene]amino]-3-methylbutanamide
CID 106098948
[amino(phenyl)methylidene]carbamic acid
CID 54409873
3-(benzenesulfonamido)-3-methylbutanamide
CID 104600859
3,3-diphenylpentanediamide
CID 141227643
N-(aminomethylidene)benzamide
CID 55287210
[(Z)-[amino(phenyl)methylidene]amino] propanoate
CID 12649620
3-amino-3-hydroxy-1-phenylbutan-1-one
CID 141444107
benzoic acid;methanamine
CID 158244769
5-amino-3,3-dimethyl-5-phenylpentanamide
CID 62933322
N'-(2,3,3-trimethylbutyl)benzenecarboximidamide
CID 79822282
4-amino-4-methylpentan-2-one;benzoic acid
CID 174476286
N'-hydroxybenzenecarboximidamide
CID 142861747

Frequently Asked Questions

What is the IUPAC name of 3-[[amino(phenyl)methylidene]amino]-3-methylbutanamide?
The IUPAC name of 3-[[amino(phenyl)methylidene]amino]-3-methylbutanamide (CID 106098545) is 3-[[amino(phenyl)methylidene]amino]-3-methylbutanamide.
What is the SMILES notation for 3-[[amino(phenyl)methylidene]amino]-3-methylbutanamide?
The canonical SMILES for 3-[[amino(phenyl)methylidene]amino]-3-methylbutanamide is CC(C)(CC(N)=O)/N=C(\N)c1ccccc1.
What is the InChIKey of 3-[[amino(phenyl)methylidene]amino]-3-methylbutanamide?
The InChIKey is BJKJGRNAKHAIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-12(2,8-10(13)16)15-11(14)9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H2,13,16)(H2,14,15).
What are the key properties of 3-[[amino(phenyl)methylidene]amino]-3-methylbutanamide?
3-[[amino(phenyl)methylidene]amino]-3-methylbutanamide has a molecular weight of 219.29 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[amino(phenyl)methylidene]amino]-3-methylbutanamide is sourced from PubChem (CID 106098545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).