tert-butyl N-[[1-amino-2-(4-methylphenyl)ethylidene]amino]carbamate

C14H21N3O2 — CID 57366789

IUPACtert-butyl N-[[1-amino-2-(4-methylphenyl)ethylidene]amino]carbamate
SMILESCc1ccc(CC(N)=NNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C14H21N3O2/c1-10-5-7-11(8-6-10)9-12(15)16-17-13(18)19-14(2,3)4/h5-8H,9H2,1-4H3,(H2,15,16)(H,17,18)
InChIKeyKSXJNMKMMYHZNI-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.33
Rot. Bonds3

About tert-butyl N-[[1-amino-2-(4-methylphenyl)ethylidene]amino]carbamate

tert-butyl N-[[1-amino-2-(4-methylphenyl)ethylidene]amino]carbamate (PubChem CID 57366789) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is tert-butyl N-[[1-amino-2-(4-methylphenyl)ethylidene]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-amino-2-(4-methylphenyl)ethylidene]amino]carbamate
PubChem CID57366789
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Nametert-butyl N-[[1-amino-2-(4-methylphenyl)ethylidene]amino]carbamate
SMILESCc1ccc(CC(N)=NNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C14H21N3O2/c1-10-5-7-11(8-6-10)9-12(15)16-17-13(18)19-14(2,3)4/h5-8H,9H2,1-4H3,(H2,15,16)(H,17,18)
InChIKeyKSXJNMKMMYHZNI-UHFFFAOYSA-N
XLogP2.33
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.33
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-(4-methylphenyl)methylidene]amino]carbamate
CID 50998868
tert-butyl N-[(Z)-1-(4-methylphenyl)propylideneamino]carbamate
CID 9074587
tert-butyl 2-[4-(2-amino-2-hydroxyiminoethyl)phenyl]acetate
CID 129497400
tert-butyl 2-[4-[(2Z)-2-amino-2-hydroxyiminoethyl]phenyl]acetate
CID 121207700
tert-butyl N-[(4-methylphenyl)methylsulfonyl]carbamate
CID 159326280
[(Z)-[1-amino-2-(4-bromophenyl)ethylidene]amino] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10501140
[(Z)-[1-amino-2-(4-iodophenyl)ethylidene]amino] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10671079
tert-butyl N-[[2-[4-[2-(4-methylphenyl)ethynyl]phenyl]acetyl]amino]carbamate
CID 58181285
tert-butyl N-[3-(4-methylphenyl)propyl]carbamate
CID 142219168
tert-butyl N-[(Z)-1-(2,5-dimethylphenyl)ethylideneamino]carbamate
CID 9074515
tert-butyl (4-methylphenyl)methyl carbonate
CID 25140703
tert-butyl N-[1-amino-3-(4-methylphenyl)propan-2-yl]carbamate
CID 84729717

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-amino-2-(4-methylphenyl)ethylidene]amino]carbamate?
The IUPAC name of tert-butyl N-[[1-amino-2-(4-methylphenyl)ethylidene]amino]carbamate (CID 57366789) is tert-butyl N-[[1-amino-2-(4-methylphenyl)ethylidene]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[1-amino-2-(4-methylphenyl)ethylidene]amino]carbamate?
The canonical SMILES for tert-butyl N-[[1-amino-2-(4-methylphenyl)ethylidene]amino]carbamate is Cc1ccc(CC(N)=NNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[[1-amino-2-(4-methylphenyl)ethylidene]amino]carbamate?
The InChIKey is KSXJNMKMMYHZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-10-5-7-11(8-6-10)9-12(15)16-17-13(18)19-14(2,3)4/h5-8H,9H2,1-4H3,(H2,15,16)(H,17,18).
What are the key properties of tert-butyl N-[[1-amino-2-(4-methylphenyl)ethylidene]amino]carbamate?
tert-butyl N-[[1-amino-2-(4-methylphenyl)ethylidene]amino]carbamate has a molecular weight of 263.34 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-amino-2-(4-methylphenyl)ethylidene]amino]carbamate is sourced from PubChem (CID 57366789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).