tert-butyl N-[4-[[amino(anilino)methylidene]amino]butyl]carbamate

C16H26N4O2 — CID 110026726

IUPACtert-butyl N-[4-[[amino(anilino)methylidene]amino]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC/N=C(\N)Nc1ccccc1
InChIInChI=1S/C16H26N4O2/c1-16(2,3)22-15(21)19-12-8-7-11-18-14(17)20-13-9-5-4-6-10-13/h4-6,9-10H,7-8,11-12H2,1-3H3,(H,19,21)(H3,17,18,20)
InChIKeyPIRZXEDOQGBESM-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.72
Rot. Bonds6

About tert-butyl N-[4-[[amino(anilino)methylidene]amino]butyl]carbamate

tert-butyl N-[4-[[amino(anilino)methylidene]amino]butyl]carbamate (PubChem CID 110026726) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is tert-butyl N-[4-[[amino(anilino)methylidene]amino]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[amino(anilino)methylidene]amino]butyl]carbamate
PubChem CID110026726
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Nametert-butyl N-[4-[[amino(anilino)methylidene]amino]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC/N=C(\N)Nc1ccccc1
InChIInChI=1S/C16H26N4O2/c1-16(2,3)22-15(21)19-12-8-7-11-18-14(17)20-13-9-5-4-6-10-13/h4-6,9-10H,7-8,11-12H2,1-3H3,(H,19,21)(H3,17,18,20)
InChIKeyPIRZXEDOQGBESM-UHFFFAOYSA-N
XLogP2.72
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[[amino(anilino)methylidene]amino]ethyl]carbamate;hydroiodide
CID 110916684
tert-butyl N-[3-[[amino-(3-phenoxyanilino)methylidene]amino]propyl]carbamate
CID 111598244
tert-butyl N-[4-[[amino-(3,4-dimethylanilino)methylidene]amino]butyl]carbamate;hydroiodide
CID 110027006
tert-butyl N-[3-[[amino-(3-methylanilino)methylidene]amino]propyl]carbamate
CID 111044664
tert-butyl N-[4-[[amino-(4-butan-2-ylanilino)methylidene]amino]butyl]carbamate;hydroiodide
CID 110026934
tert-butyl N-[4-[[amino-[2-(methoxymethyl)anilino]methylidene]amino]butyl]carbamate;hydroiodide
CID 110027020
tert-butyl 3-[[amino(anilino)methylidene]amino]propanoate
CID 111464797
tert-butyl N-[4-[[amino-(tert-butylamino)methylidene]amino]butyl]carbamate;hydroiodide
CID 110026948
tert-butyl N-[3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111044711
tert-butyl 4-[3-[[amino(anilino)methylidene]amino]propyl]piperazine-1-carboxylate;hydroiodide
CID 110927390
2-dodecyl-1-phenylguanidine
CID 101076594
tert-butyl N-[3-(diaminomethylideneamino)propyl]carbamate
CID 15311263

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[amino(anilino)methylidene]amino]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[amino(anilino)methylidene]amino]butyl]carbamate (CID 110026726) is tert-butyl N-[4-[[amino(anilino)methylidene]amino]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[amino(anilino)methylidene]amino]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[amino(anilino)methylidene]amino]butyl]carbamate is CC(C)(C)OC(=O)NCCCC/N=C(\N)Nc1ccccc1.
What is the InChIKey of tert-butyl N-[4-[[amino(anilino)methylidene]amino]butyl]carbamate?
The InChIKey is PIRZXEDOQGBESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-16(2,3)22-15(21)19-12-8-7-11-18-14(17)20-13-9-5-4-6-10-13/h4-6,9-10H,7-8,11-12H2,1-3H3,(H,19,21)(H3,17,18,20).
What are the key properties of tert-butyl N-[4-[[amino(anilino)methylidene]amino]butyl]carbamate?
tert-butyl N-[4-[[amino(anilino)methylidene]amino]butyl]carbamate has a molecular weight of 306.41 g/mol, XLogP of 2.72, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[amino(anilino)methylidene]amino]butyl]carbamate is sourced from PubChem (CID 110026726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).