N-[4-[(diaminomethylideneamino)methyl]phenyl]-2-methylpropanamide

C12H18N4O — CID 110914570

IUPACN-[4-[(diaminomethylideneamino)methyl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(CN=C(N)N)cc1
InChIInChI=1S/C12H18N4O/c1-8(2)11(17)16-10-5-3-9(4-6-10)7-15-12(13)14/h3-6,8H,7H2,1-2H3,(H,16,17)(H4,13,14,15)
InChIKeyIEWNRQMHTPBLKI-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.05
Rot. Bonds4

About N-[4-[(diaminomethylideneamino)methyl]phenyl]-2-methylpropanamide

N-[4-[(diaminomethylideneamino)methyl]phenyl]-2-methylpropanamide (PubChem CID 110914570) has the molecular formula C12H18N4O and a molecular weight of 234.30 g/mol. Its IUPAC name is N-[4-[(diaminomethylideneamino)methyl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[(diaminomethylideneamino)methyl]phenyl]-2-methylpropanamide
PubChem CID110914570
Molecular FormulaC12H18N4O
Molecular Weight234.30 g/mol
Exact Mass234.15
IUPAC NameN-[4-[(diaminomethylideneamino)methyl]phenyl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc(CN=C(N)N)cc1
InChIInChI=1S/C12H18N4O/c1-8(2)11(17)16-10-5-3-9(4-6-10)7-15-12(13)14/h3-6,8H,7H2,1-2H3,(H,16,17)(H4,13,14,15)
InChIKeyIEWNRQMHTPBLKI-UHFFFAOYSA-N
XLogP1.05
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.05
H-Bond Donors ≤ 53
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

N-[4-[[[amino-(2-methylpropylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111040435
N-[4-[[[amino(butylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 111040426
N-[4-[[[amino-(2-methylprop-2-enylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111040496
N-[4-[[[amino(morpholin-4-yl)methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 111040430
N-[4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 111040462
N-[4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111040461
tert-butyl 4-[N'-[[4-(2-methylpropanoylamino)phenyl]methyl]carbamimidoyl]piperazine-1-carboxylate
CID 111040483
N-[4-[[[(butan-2-ylamino)-(ethylamino)methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 110945633
2-methyl-N-(4-propylphenyl)propanamide
CID 58658667
N-[4-[(4-acetamidophenyl)methyl]phenyl]-2-methylpropanamide
CID 130256848
4-[(diaminomethylideneamino)methyl]-N-(4-hydroxyphenyl)benzamide
CID 14211292
N-[4-[[(N'-benzyl-N-ethylcarbamimidoyl)amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 110954439

Frequently Asked Questions

What is the IUPAC name of N-[4-[(diaminomethylideneamino)methyl]phenyl]-2-methylpropanamide?
The IUPAC name of N-[4-[(diaminomethylideneamino)methyl]phenyl]-2-methylpropanamide (CID 110914570) is N-[4-[(diaminomethylideneamino)methyl]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[4-[(diaminomethylideneamino)methyl]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[4-[(diaminomethylideneamino)methyl]phenyl]-2-methylpropanamide is CC(C)C(=O)Nc1ccc(CN=C(N)N)cc1.
What is the InChIKey of N-[4-[(diaminomethylideneamino)methyl]phenyl]-2-methylpropanamide?
The InChIKey is IEWNRQMHTPBLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O/c1-8(2)11(17)16-10-5-3-9(4-6-10)7-15-12(13)14/h3-6,8H,7H2,1-2H3,(H,16,17)(H4,13,14,15).
What are the key properties of N-[4-[(diaminomethylideneamino)methyl]phenyl]-2-methylpropanamide?
N-[4-[(diaminomethylideneamino)methyl]phenyl]-2-methylpropanamide has a molecular weight of 234.30 g/mol, XLogP of 1.05, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(diaminomethylideneamino)methyl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 110914570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).