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

C12H16ClN3O2 — CID 57364795

IUPACtert-butyl N-[[amino-(4-chlorophenyl)methylidene]amino]carbamate
SMILESCC(C)(C)OC(=O)NN=C(N)c1ccc(Cl)cc1
InChIInChI=1S/C12H16ClN3O2/c1-12(2,3)18-11(17)16-15-10(14)8-4-6-9(13)7-5-8/h4-7H,1-3H3,(H2,14,15)(H,16,17)
InChIKeyNZDOTNQVDIKXBW-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.48
Rot. Bonds2

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

tert-butyl N-[[amino-(4-chlorophenyl)methylidene]amino]carbamate (PubChem CID 57364795) has the molecular formula C12H16ClN3O2 and a molecular weight of 269.73 g/mol. Its IUPAC name is tert-butyl N-[[amino-(4-chlorophenyl)methylidene]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[amino-(4-chlorophenyl)methylidene]amino]carbamate
PubChem CID57364795
Molecular FormulaC12H16ClN3O2
Molecular Weight269.73 g/mol
Exact Mass269.09
IUPAC Nametert-butyl N-[[amino-(4-chlorophenyl)methylidene]amino]carbamate
SMILESCC(C)(C)OC(=O)NN=C(N)c1ccc(Cl)cc1
InChIInChI=1S/C12H16ClN3O2/c1-12(2,3)18-11(17)16-15-10(14)8-4-6-9(13)7-5-8/h4-7H,1-3H3,(H2,14,15)(H,16,17)
InChIKeyNZDOTNQVDIKXBW-UHFFFAOYSA-N
XLogP2.48
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(Z)-[amino-(3-chloro-4-fluorophenyl)methylidene]amino]carbamate
CID 50998939
tert-butyl N-[(Z)-[amino-(4-methylphenyl)methylidene]amino]carbamate
CID 50998868
tert-butyl N-[(Z)-[amino-(4-methoxyphenyl)methylidene]amino]carbamate
CID 56604348
tert-butyl N-[[amino-(4-methoxyphenyl)methylidene]amino]carbamate
CID 57363286
tert-butyl N-[(Z)-1-(4-chlorophenyl)ethylideneamino]carbamate
CID 7713725
tert-butyl N-[[amino-[3-(trifluoromethyl)phenyl]methylidene]amino]carbamate
CID 57366785
tert-butyl N-[(E)-[amino-[(2R,3R)-3-(4-chlorophenyl)-2-cyanooxiran-2-yl]methylidene]amino]carbamate
CID 11450544
methyl 3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate
CID 52952228
tert-butyl N-[(Z)-1-(4-methylphenyl)propylideneamino]carbamate
CID 9074587
tert-butyl N-[4-[(4-chlorophenyl)carbamoylamino]phenyl]carbamate
CID 138469738
tert-butyl N-[[1-amino-2-(4-methylphenyl)ethylidene]amino]carbamate
CID 57366789
(4-chlorophenyl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 137320625

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[amino-(4-chlorophenyl)methylidene]amino]carbamate?
The IUPAC name of tert-butyl N-[[amino-(4-chlorophenyl)methylidene]amino]carbamate (CID 57364795) is tert-butyl N-[[amino-(4-chlorophenyl)methylidene]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[amino-(4-chlorophenyl)methylidene]amino]carbamate?
The canonical SMILES for tert-butyl N-[[amino-(4-chlorophenyl)methylidene]amino]carbamate is CC(C)(C)OC(=O)NN=C(N)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl N-[[amino-(4-chlorophenyl)methylidene]amino]carbamate?
The InChIKey is NZDOTNQVDIKXBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2/c1-12(2,3)18-11(17)16-15-10(14)8-4-6-9(13)7-5-8/h4-7H,1-3H3,(H2,14,15)(H,16,17).
What are the key properties of tert-butyl N-[[amino-(4-chlorophenyl)methylidene]amino]carbamate?
tert-butyl N-[[amino-(4-chlorophenyl)methylidene]amino]carbamate has a molecular weight of 269.73 g/mol, XLogP of 2.48, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[amino-(4-chlorophenyl)methylidene]amino]carbamate is sourced from PubChem (CID 57364795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).