tert-butyl N-[3-[[amino-(3-methylanilino)methylidene]amino]propyl]carbamate

C16H26N4O2 — CID 111044664

IUPACtert-butyl N-[3-[[amino-(3-methylanilino)methylidene]amino]propyl]carbamate
SMILESCc1cccc(N/C(N)=N/CCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H26N4O2/c1-12-7-5-8-13(11-12)20-14(17)18-9-6-10-19-15(21)22-16(2,3)4/h5,7-8,11H,6,9-10H2,1-4H3,(H,19,21)(H3,17,18,20)
InChIKeyDDLSZMRWVTVSIN-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.64
Rot. Bonds5

About tert-butyl N-[3-[[amino-(3-methylanilino)methylidene]amino]propyl]carbamate

tert-butyl N-[3-[[amino-(3-methylanilino)methylidene]amino]propyl]carbamate (PubChem CID 111044664) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is tert-butyl N-[3-[[amino-(3-methylanilino)methylidene]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[amino-(3-methylanilino)methylidene]amino]propyl]carbamate
PubChem CID111044664
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Nametert-butyl N-[3-[[amino-(3-methylanilino)methylidene]amino]propyl]carbamate
SMILESCc1cccc(N/C(N)=N/CCCNC(=O)OC(C)(C)C)c1
InChIInChI=1S/C16H26N4O2/c1-12-7-5-8-13(11-12)20-14(17)18-9-6-10-19-15(21)22-16(2,3)4/h5,7-8,11H,6,9-10H2,1-4H3,(H,19,21)(H3,17,18,20)
InChIKeyDDLSZMRWVTVSIN-UHFFFAOYSA-N
XLogP2.64
TPSA88.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.64
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-[3-[[amino-(3-phenoxyanilino)methylidene]amino]propyl]carbamate
CID 111598244
tert-butyl N-[4-[[amino(anilino)methylidene]amino]butyl]carbamate
CID 110026726
tert-butyl 6-[[amino-(3-methylanilino)methylidene]amino]hexanoate
CID 111816182
tert-butyl N-[4-[[amino-(3,4-dimethylanilino)methylidene]amino]butyl]carbamate;hydroiodide
CID 110027006
tert-butyl N-[3-[[amino-(3,4-dimethoxyanilino)methylidene]amino]propyl]carbamate;hydroiodide
CID 111044711
N-[3-[[amino-(3-methylanilino)methylidene]amino]propyl]benzamide;hydroiodide
CID 111094048
tert-butyl N-[2-[[amino(anilino)methylidene]amino]ethyl]carbamate;hydroiodide
CID 110916684
N-[2-[[amino-(3-methylanilino)methylidene]amino]ethyl]acetamide;hydroiodide
CID 111027903
tert-butyl N-[3-[[[amino-(3-methylanilino)methylidene]amino]methyl]pentan-3-yl]carbamate
CID 111757923
2-(3-hydroxypropyl)-1-(3-methylphenyl)guanidine
CID 111023654
2-butyl-1-(3-methylphenyl)guanidine;hydroiodide
CID 111023150
2-hexyl-1-(3-methylphenyl)guanidine
CID 111023793

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[amino-(3-methylanilino)methylidene]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[amino-(3-methylanilino)methylidene]amino]propyl]carbamate (CID 111044664) is tert-butyl N-[3-[[amino-(3-methylanilino)methylidene]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[amino-(3-methylanilino)methylidene]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[amino-(3-methylanilino)methylidene]amino]propyl]carbamate is Cc1cccc(N/C(N)=N/CCCNC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[3-[[amino-(3-methylanilino)methylidene]amino]propyl]carbamate?
The InChIKey is DDLSZMRWVTVSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-12-7-5-8-13(11-12)20-14(17)18-9-6-10-19-15(21)22-16(2,3)4/h5,7-8,11H,6,9-10H2,1-4H3,(H,19,21)(H3,17,18,20).
What are the key properties of tert-butyl N-[3-[[amino-(3-methylanilino)methylidene]amino]propyl]carbamate?
tert-butyl N-[3-[[amino-(3-methylanilino)methylidene]amino]propyl]carbamate has a molecular weight of 306.41 g/mol, XLogP of 2.64, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[amino-(3-methylanilino)methylidene]amino]propyl]carbamate is sourced from PubChem (CID 111044664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).