tert-butyl N-[3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-chlorophenyl]carbamate

C13H19ClN6O2 — CID 168603882

IUPACtert-butyl N-[3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-chlorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Cl)c(/N=C(\N)N=C(N)N)c1
InChIInChI=1S/C13H19ClN6O2/c1-13(2,3)22-12(21)18-7-4-5-8(14)9(6-7)19-11(17)20-10(15)16/h4-6H,1-3H3,(H,18,21)(H6,15,16,17,19,20)
InChIKeyPVLFTEBMOAZPPG-UHFFFAOYSA-N
MW326.79 g/mol
LogP1.91
Rot. Bonds2

About tert-butyl N-[3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-chlorophenyl]carbamate

tert-butyl N-[3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-chlorophenyl]carbamate (PubChem CID 168603882) has the molecular formula C13H19ClN6O2 and a molecular weight of 326.79 g/mol. Its IUPAC name is tert-butyl N-[3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-chlorophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-chlorophenyl]carbamate
PubChem CID168603882
Molecular FormulaC13H19ClN6O2
Molecular Weight326.79 g/mol
Exact Mass326.13
IUPAC Nametert-butyl N-[3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-chlorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Cl)c(/N=C(\N)N=C(N)N)c1
InChIInChI=1S/C13H19ClN6O2/c1-13(2,3)22-12(21)18-7-4-5-8(14)9(6-7)19-11(17)20-10(15)16/h4-6H,1-3H3,(H,18,21)(H6,15,16,17,19,20)
InChIKeyPVLFTEBMOAZPPG-UHFFFAOYSA-N
XLogP1.91
TPSA141.11 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.79
LogP ≤ 51.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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

tert-butyl N-[4-(aminomethyl)-3-chlorophenyl]carbamate
CID 22467470
tert-butyl N-[5-[[amino-(diaminomethylideneamino)methylidene]amino]-2-fluorophenyl]carbamate
CID 168603396
methyl N-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]carbamate
CID 168605433
tert-butyl N-(3-chloro-4-iodophenyl)carbamate;3-chloro-4-iodoaniline
CID 162105379
tert-butyl N-[4-chloro-3-(diethylcarbamoyl)phenyl]carbamate
CID 46831746
tert-butyl N-(3-isocyanato-4-methylphenyl)carbamate
CID 71331875
[2-chloro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl methanesulfonate
CID 22600111
tert-butyl N-[4-[(4-chlorophenyl)carbamoylamino]phenyl]carbamate
CID 138469738
tert-butyl N-[3-methyl-4-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]carbamate
CID 132820274
tert-butyl N-(3-amino-4-methylphenyl)carbamate;hydrobromide
CID 131885239
tert-butyl N-[3-[(1S,3S)-3-(aminomethyl)-2,2-dimethylcyclopropyl]-4-chlorophenyl]carbamate
CID 178199326
tert-butyl N-[3-(carbamoyloxymethyl)phenyl]carbamate
CID 174964106

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-chlorophenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-chlorophenyl]carbamate (CID 168603882) is tert-butyl N-[3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-chlorophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-chlorophenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-chlorophenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(Cl)c(/N=C(\N)N=C(N)N)c1.
What is the InChIKey of tert-butyl N-[3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-chlorophenyl]carbamate?
The InChIKey is PVLFTEBMOAZPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN6O2/c1-13(2,3)22-12(21)18-7-4-5-8(14)9(6-7)19-11(17)20-10(15)16/h4-6H,1-3H3,(H,18,21)(H6,15,16,17,19,20).
What are the key properties of tert-butyl N-[3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-chlorophenyl]carbamate?
tert-butyl N-[3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-chlorophenyl]carbamate has a molecular weight of 326.79 g/mol, XLogP of 1.91, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[amino-(diaminomethylideneamino)methylidene]amino]-4-chlorophenyl]carbamate is sourced from PubChem (CID 168603882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).