tert-butyl 3-[amino(methyl)amino]benzoate

C12H18N2O2 — CID 151677747

IUPACtert-butyl 3-[amino(methyl)amino]benzoate
SMILESCN(N)c1cccc(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C12H18N2O2/c1-12(2,3)16-11(15)9-6-5-7-10(8-9)14(4)13/h5-8H,13H2,1-4H3
InChIKeyQZWPAULSBVXTCF-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.95
Rot. Bonds2

About tert-butyl 3-[amino(methyl)amino]benzoate

tert-butyl 3-[amino(methyl)amino]benzoate (PubChem CID 151677747) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is tert-butyl 3-[amino(methyl)amino]benzoate.

Molecular Properties

Compound Nametert-butyl 3-[amino(methyl)amino]benzoate
PubChem CID151677747
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Nametert-butyl 3-[amino(methyl)amino]benzoate
SMILESCN(N)c1cccc(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C12H18N2O2/c1-12(2,3)16-11(15)9-6-5-7-10(8-9)14(4)13/h5-8H,13H2,1-4H3
InChIKeyQZWPAULSBVXTCF-UHFFFAOYSA-N
XLogP1.95
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate
CID 101478873
tert-butyl azulene-5-carboxylate
CID 67371592
tert-butyl 3-(methylcarbamoyl)benzoate
CID 138647614
tert-butyl 3-iodobenzoate
CID 18386959
tert-butyl 3-tert-butylbenzoate;carbon dioxide
CID 162221664
tert-butyl N-amino-N-[3-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]carbamate
CID 70671905
CID 162139404
CID 162139404
tert-butyl 3-ethynylbenzoate
CID 71743555
tert-butyl 3-methylsulfonylbenzoate
CID 59539564
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
tert-butyl 3-[2-methoxyethyl(methyl)carbamoyl]benzoate
CID 138647733
[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamic acid
CID 139764509

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[amino(methyl)amino]benzoate?
The IUPAC name of tert-butyl 3-[amino(methyl)amino]benzoate (CID 151677747) is tert-butyl 3-[amino(methyl)amino]benzoate.
What is the SMILES notation for tert-butyl 3-[amino(methyl)amino]benzoate?
The canonical SMILES for tert-butyl 3-[amino(methyl)amino]benzoate is CN(N)c1cccc(C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 3-[amino(methyl)amino]benzoate?
The InChIKey is QZWPAULSBVXTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-12(2,3)16-11(15)9-6-5-7-10(8-9)14(4)13/h5-8H,13H2,1-4H3.
What are the key properties of tert-butyl 3-[amino(methyl)amino]benzoate?
tert-butyl 3-[amino(methyl)amino]benzoate has a molecular weight of 222.29 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[amino(methyl)amino]benzoate is sourced from PubChem (CID 151677747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).