[amino-[4-(2-methylpentanoylamino)phenyl]methylidene]azanium

C13H20N3O+ — CID 21349582

IUPAC[amino-[4-(2-methylpentanoylamino)phenyl]methylidene]azanium
SMILESCCCC(C)C(=O)Nc1ccc(C(N)=[NH2+])cc1
InChIInChI=1S/C13H19N3O/c1-3-4-9(2)13(17)16-11-7-5-10(6-8-11)12(14)15/h5-9H,3-4H2,1-2H3,(H3,14,15)(H,16,17)/p+1
InChIKeyHXNCAOORGOMFQK-UHFFFAOYSA-O
MW234.32 g/mol
LogP0.53
Rot. Bonds5

About [amino-[4-(2-methylpentanoylamino)phenyl]methylidene]azanium

[amino-[4-(2-methylpentanoylamino)phenyl]methylidene]azanium (PubChem CID 21349582) has the molecular formula C13H20N3O+ and a molecular weight of 234.32 g/mol. Its IUPAC name is [amino-[4-(2-methylpentanoylamino)phenyl]methylidene]azanium.

Molecular Properties

Compound Name[amino-[4-(2-methylpentanoylamino)phenyl]methylidene]azanium
PubChem CID21349582
Molecular FormulaC13H20N3O+
Molecular Weight234.32 g/mol
Exact Mass234.16
IUPAC Name[amino-[4-(2-methylpentanoylamino)phenyl]methylidene]azanium
SMILESCCCC(C)C(=O)Nc1ccc(C(N)=[NH2+])cc1
InChIInChI=1S/C13H19N3O/c1-3-4-9(2)13(17)16-11-7-5-10(6-8-11)12(14)15/h5-9H,3-4H2,1-2H3,(H3,14,15)(H,16,17)/p+1
InChIKeyHXNCAOORGOMFQK-UHFFFAOYSA-O
XLogP0.53
TPSA80.71 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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

N-(4-carbamothioylphenyl)-2-methylpentanamide
CID 43210162
(2S)-N-(4-acetamidophenyl)-2-methylpentanamide
CID 670216
N-methyl-4-(2-methylpentanoylamino)benzamide
CID 75981619
N-(4-hydroxyphenyl)-2-methylpentanamide
CID 43210200
N-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenyl]-2-methylpentanamide
CID 43210178
2-methyl-N-phenylpentanamide
CID 4627801
(2R)-2-methyl-N-(4-sulfamoylphenyl)pentanamide
CID 670213
N-[4-(bromomethyl)phenyl]-2-methylpentanamide
CID 114310848
N-(3-amino-4-ethylphenyl)-2-methylpentanamide
CID 43550225
N-(4-acetylphenyl)-4-amino-2-methylbutanamide
CID 80543884
(2S)-N-[4-(cyanomethyl)phenyl]-2-methylpentanamide
CID 94187740
N-(6-amino-3-pyridinyl)-2-methylpentanamide
CID 62899385

Frequently Asked Questions

What is the IUPAC name of [amino-[4-(2-methylpentanoylamino)phenyl]methylidene]azanium?
The IUPAC name of [amino-[4-(2-methylpentanoylamino)phenyl]methylidene]azanium (CID 21349582) is [amino-[4-(2-methylpentanoylamino)phenyl]methylidene]azanium.
What is the SMILES notation for [amino-[4-(2-methylpentanoylamino)phenyl]methylidene]azanium?
The canonical SMILES for [amino-[4-(2-methylpentanoylamino)phenyl]methylidene]azanium is CCCC(C)C(=O)Nc1ccc(C(N)=[NH2+])cc1.
What is the InChIKey of [amino-[4-(2-methylpentanoylamino)phenyl]methylidene]azanium?
The InChIKey is HXNCAOORGOMFQK-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H19N3O/c1-3-4-9(2)13(17)16-11-7-5-10(6-8-11)12(14)15/h5-9H,3-4H2,1-2H3,(H3,14,15)(H,16,17)/p+1.
What are the key properties of [amino-[4-(2-methylpentanoylamino)phenyl]methylidene]azanium?
[amino-[4-(2-methylpentanoylamino)phenyl]methylidene]azanium has a molecular weight of 234.32 g/mol, XLogP of 0.53, 5 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-[4-(2-methylpentanoylamino)phenyl]methylidene]azanium is sourced from PubChem (CID 21349582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).