N'-[amino-(4-methylphenyl)methyl]-4-methylbenzenecarboximidamide;1-tert-butyl-4-methylbenzene

C27H35N3 — CID 143918133

IUPACN'-[amino-(4-methylphenyl)methyl]-4-methylbenzenecarboximidamide;1-tert-butyl-4-methylbenzene
SMILESCc1ccc(/C(N)=N/C(N)c2ccc(C)cc2)cc1.Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H19N3.C11H16/c1-11-3-7-13(8-4-11)15(17)19-16(18)14-9-5-12(2)6-10-14;1-9-5-7-10(8-6-9)11(2,3)4/h3-10,15H,17H2,1-2H3,(H2,18,19);5-8H,1-4H3
InChIKeyXFAUBYIPMHMKCE-UHFFFAOYSA-N
MW401.60 g/mol
LogP5.96
Rot. Bonds3

About N'-[amino-(4-methylphenyl)methyl]-4-methylbenzenecarboximidamide;1-tert-butyl-4-methylbenzene

N'-[amino-(4-methylphenyl)methyl]-4-methylbenzenecarboximidamide;1-tert-butyl-4-methylbenzene (PubChem CID 143918133) has the molecular formula C27H35N3 and a molecular weight of 401.60 g/mol. Its IUPAC name is N'-[amino-(4-methylphenyl)methyl]-4-methylbenzenecarboximidamide;1-tert-butyl-4-methylbenzene.

Molecular Properties

Compound NameN'-[amino-(4-methylphenyl)methyl]-4-methylbenzenecarboximidamide;1-tert-butyl-4-methylbenzene
PubChem CID143918133
Molecular FormulaC27H35N3
Molecular Weight401.60 g/mol
Exact Mass401.28
IUPAC NameN'-[amino-(4-methylphenyl)methyl]-4-methylbenzenecarboximidamide;1-tert-butyl-4-methylbenzene
SMILESCc1ccc(/C(N)=N/C(N)c2ccc(C)cc2)cc1.Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C16H19N3.C11H16/c1-11-3-7-13(8-4-11)15(17)19-16(18)14-9-5-12(2)6-10-14;1-9-5-7-10(8-6-9)11(2,3)4/h3-10,15H,17H2,1-2H3,(H2,18,19);5-8H,1-4H3
InChIKeyXFAUBYIPMHMKCE-UHFFFAOYSA-N
XLogP5.96
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.60
LogP ≤ 55.96
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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Frequently Asked Questions

What is the IUPAC name of N'-[amino-(4-methylphenyl)methyl]-4-methylbenzenecarboximidamide;1-tert-butyl-4-methylbenzene?
The IUPAC name of N'-[amino-(4-methylphenyl)methyl]-4-methylbenzenecarboximidamide;1-tert-butyl-4-methylbenzene (CID 143918133) is N'-[amino-(4-methylphenyl)methyl]-4-methylbenzenecarboximidamide;1-tert-butyl-4-methylbenzene.
What is the SMILES notation for N'-[amino-(4-methylphenyl)methyl]-4-methylbenzenecarboximidamide;1-tert-butyl-4-methylbenzene?
The canonical SMILES for N'-[amino-(4-methylphenyl)methyl]-4-methylbenzenecarboximidamide;1-tert-butyl-4-methylbenzene is Cc1ccc(/C(N)=N/C(N)c2ccc(C)cc2)cc1.Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of N'-[amino-(4-methylphenyl)methyl]-4-methylbenzenecarboximidamide;1-tert-butyl-4-methylbenzene?
The InChIKey is XFAUBYIPMHMKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3.C11H16/c1-11-3-7-13(8-4-11)15(17)19-16(18)14-9-5-12(2)6-10-14;1-9-5-7-10(8-6-9)11(2,3)4/h3-10,15H,17H2,1-2H3,(H2,18,19);5-8H,1-4H3.
What are the key properties of N'-[amino-(4-methylphenyl)methyl]-4-methylbenzenecarboximidamide;1-tert-butyl-4-methylbenzene?
N'-[amino-(4-methylphenyl)methyl]-4-methylbenzenecarboximidamide;1-tert-butyl-4-methylbenzene has a molecular weight of 401.60 g/mol, XLogP of 5.96, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[amino-(4-methylphenyl)methyl]-4-methylbenzenecarboximidamide;1-tert-butyl-4-methylbenzene is sourced from PubChem (CID 143918133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).