azane;tert-butyl 2-amino-2-[4-(aminomethyl)phenyl]acetate

C13H26N4O2 — CID 166772320

IUPACazane;tert-butyl 2-amino-2-[4-(aminomethyl)phenyl]acetate
SMILESCC(C)(C)OC(=O)C(N)c1ccc(CN)cc1.N.N
InChIInChI=1S/C13H20N2O2.2H3N/c1-13(2,3)17-12(16)11(15)10-6-4-9(8-14)5-7-10;;/h4-7,11H,8,14-15H2,1-3H3;2*1H3
InChIKeyJJCVKLYZQUVKCP-UHFFFAOYSA-N
MW270.38 g/mol
LogP1.81
Rot. Bonds3

About azane;tert-butyl 2-amino-2-[4-(aminomethyl)phenyl]acetate

azane;tert-butyl 2-amino-2-[4-(aminomethyl)phenyl]acetate (PubChem CID 166772320) has the molecular formula C13H26N4O2 and a molecular weight of 270.38 g/mol. Its IUPAC name is azane;tert-butyl 2-amino-2-[4-(aminomethyl)phenyl]acetate.

Molecular Properties

Compound Nameazane;tert-butyl 2-amino-2-[4-(aminomethyl)phenyl]acetate
PubChem CID166772320
Molecular FormulaC13H26N4O2
Molecular Weight270.38 g/mol
Exact Mass270.21
IUPAC Nameazane;tert-butyl 2-amino-2-[4-(aminomethyl)phenyl]acetate
SMILESCC(C)(C)OC(=O)C(N)c1ccc(CN)cc1.N.N
InChIInChI=1S/C13H20N2O2.2H3N/c1-13(2,3)17-12(16)11(15)10-6-4-9(8-14)5-7-10;;/h4-7,11H,8,14-15H2,1-3H3;2*1H3
InChIKeyJJCVKLYZQUVKCP-UHFFFAOYSA-N
XLogP1.81
TPSA148.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 51.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid
CID 118703205
tert-butyl 2-amino-2-(4-bromophenyl)acetate
CID 90487455
(2S)-2-[4-(aminomethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 95479639
tert-butyl (2S)-2-amino-2-(4-fluorophenyl)acetate
CID 151116250
CID 174697637
CID 174697637
tert-butyl 2-amino-2-[6-(aminomethyl)-3-pyridinyl]acetate
CID 67463487
tert-butyl (2R)-2-amino-2-(4-methoxyphenyl)acetate
CID 92840712
tert-butyl (2S)-2-amino-2-(4-methoxyphenyl)acetate
CID 92840713
2-amino-2-[4-(aminomethyl)phenyl]acetic acid
CID 21252767
tert-butyl 2-amino-2-[2-(aminomethyl)-4-pyridinyl]acetate
CID 70279325
tert-butyl 2-amino-2-[3-[4-(hydroxymethyl)phenyl]phenyl]acetate
CID 91229930
2-[[4-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]methylamino]-3-phenylpropanoic acid
CID 174545133

Frequently Asked Questions

What is the IUPAC name of azane;tert-butyl 2-amino-2-[4-(aminomethyl)phenyl]acetate?
The IUPAC name of azane;tert-butyl 2-amino-2-[4-(aminomethyl)phenyl]acetate (CID 166772320) is azane;tert-butyl 2-amino-2-[4-(aminomethyl)phenyl]acetate.
What is the SMILES notation for azane;tert-butyl 2-amino-2-[4-(aminomethyl)phenyl]acetate?
The canonical SMILES for azane;tert-butyl 2-amino-2-[4-(aminomethyl)phenyl]acetate is CC(C)(C)OC(=O)C(N)c1ccc(CN)cc1.N.N.
What is the InChIKey of azane;tert-butyl 2-amino-2-[4-(aminomethyl)phenyl]acetate?
The InChIKey is JJCVKLYZQUVKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2.2H3N/c1-13(2,3)17-12(16)11(15)10-6-4-9(8-14)5-7-10;;/h4-7,11H,8,14-15H2,1-3H3;2*1H3.
What are the key properties of azane;tert-butyl 2-amino-2-[4-(aminomethyl)phenyl]acetate?
azane;tert-butyl 2-amino-2-[4-(aminomethyl)phenyl]acetate has a molecular weight of 270.38 g/mol, XLogP of 1.81, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for azane;tert-butyl 2-amino-2-[4-(aminomethyl)phenyl]acetate is sourced from PubChem (CID 166772320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).