tert-butyl 4-[2-(aminomethylamino)ethyl]benzoate

C14H22N2O2 — CID 57370866

IUPACtert-butyl 4-[2-(aminomethylamino)ethyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CCNCN)cc1
InChIInChI=1S/C14H22N2O2/c1-14(2,3)18-13(17)12-6-4-11(5-7-12)8-9-16-10-15/h4-7,16H,8-10,15H2,1-3H3
InChIKeyJBJDTPIPPYKWFD-UHFFFAOYSA-N
MW250.34 g/mol
LogP1.69
Rot. Bonds5

About tert-butyl 4-[2-(aminomethylamino)ethyl]benzoate

tert-butyl 4-[2-(aminomethylamino)ethyl]benzoate (PubChem CID 57370866) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is tert-butyl 4-[2-(aminomethylamino)ethyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[2-(aminomethylamino)ethyl]benzoate
PubChem CID57370866
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Nametert-butyl 4-[2-(aminomethylamino)ethyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CCNCN)cc1
InChIInChI=1S/C14H22N2O2/c1-14(2,3)18-13(17)12-6-4-11(5-7-12)8-9-16-10-15/h4-7,16H,8-10,15H2,1-3H3
InChIKeyJBJDTPIPPYKWFD-UHFFFAOYSA-N
XLogP1.69
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[4-(2-aminoethyl)phenyl]benzoate
CID 58148672
tert-butyl 4-[2-(tert-butylsulfinylamino)ethyl]benzoate
CID 123323833
tert-butyl 4-[4-(2-aminoethyl)phenoxy]benzoate
CID 69091237
tert-butyl 4-(3-methoxy-3-oxopropyl)benzoate
CID 10422914
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]benzoate
CID 70169590
tert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoate
CID 101184146
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
tert-butyl 4-(hydroxymethyl)benzoate
CID 14760326
tert-butyl 4-(5-oxopentyl)benzoate
CID 10400485
N'-[2-(4-tert-butylphenyl)ethyl]methanediamine
CID 115225996
4-O-tert-butyl 1-O-(ethylaminomethyl) benzene-1,4-dicarboxylate
CID 134581727
tert-butyl 4-(5-ethoxy-5-oxopentyl)benzoate
CID 14774610

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(aminomethylamino)ethyl]benzoate?
The IUPAC name of tert-butyl 4-[2-(aminomethylamino)ethyl]benzoate (CID 57370866) is tert-butyl 4-[2-(aminomethylamino)ethyl]benzoate.
What is the SMILES notation for tert-butyl 4-[2-(aminomethylamino)ethyl]benzoate?
The canonical SMILES for tert-butyl 4-[2-(aminomethylamino)ethyl]benzoate is CC(C)(C)OC(=O)c1ccc(CCNCN)cc1.
What is the InChIKey of tert-butyl 4-[2-(aminomethylamino)ethyl]benzoate?
The InChIKey is JBJDTPIPPYKWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-14(2,3)18-13(17)12-6-4-11(5-7-12)8-9-16-10-15/h4-7,16H,8-10,15H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(aminomethylamino)ethyl]benzoate?
tert-butyl 4-[2-(aminomethylamino)ethyl]benzoate has a molecular weight of 250.34 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(aminomethylamino)ethyl]benzoate is sourced from PubChem (CID 57370866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).