tert-butyl 2-amino-4-(4-methylpiperazin-1-yl)benzoate

C16H25N3O2 — CID 66735920

IUPACtert-butyl 2-amino-4-(4-methylpiperazin-1-yl)benzoate
SMILESCN1CCN(c2ccc(C(=O)OC(C)(C)C)c(N)c2)CC1
InChIInChI=1S/C16H25N3O2/c1-16(2,3)21-15(20)13-6-5-12(11-14(13)17)19-9-7-18(4)8-10-19/h5-6,11H,7-10,17H2,1-4H3
InChIKeyDIFVPEGUJIXKOC-UHFFFAOYSA-N
MW291.40 g/mol
LogP1.98
Rot. Bonds2

About tert-butyl 2-amino-4-(4-methylpiperazin-1-yl)benzoate

tert-butyl 2-amino-4-(4-methylpiperazin-1-yl)benzoate (PubChem CID 66735920) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is tert-butyl 2-amino-4-(4-methylpiperazin-1-yl)benzoate.

Molecular Properties

Compound Nametert-butyl 2-amino-4-(4-methylpiperazin-1-yl)benzoate
PubChem CID66735920
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Nametert-butyl 2-amino-4-(4-methylpiperazin-1-yl)benzoate
SMILESCN1CCN(c2ccc(C(=O)OC(C)(C)C)c(N)c2)CC1
InChIInChI=1S/C16H25N3O2/c1-16(2,3)21-15(20)13-6-5-12(11-14(13)17)19-9-7-18(4)8-10-19/h5-6,11H,7-10,17H2,1-4H3
InChIKeyDIFVPEGUJIXKOC-UHFFFAOYSA-N
XLogP1.98
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-4-(4-methylpiperazin-1-yl)benzoate?
The IUPAC name of tert-butyl 2-amino-4-(4-methylpiperazin-1-yl)benzoate (CID 66735920) is tert-butyl 2-amino-4-(4-methylpiperazin-1-yl)benzoate.
What is the SMILES notation for tert-butyl 2-amino-4-(4-methylpiperazin-1-yl)benzoate?
The canonical SMILES for tert-butyl 2-amino-4-(4-methylpiperazin-1-yl)benzoate is CN1CCN(c2ccc(C(=O)OC(C)(C)C)c(N)c2)CC1.
What is the InChIKey of tert-butyl 2-amino-4-(4-methylpiperazin-1-yl)benzoate?
The InChIKey is DIFVPEGUJIXKOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-16(2,3)21-15(20)13-6-5-12(11-14(13)17)19-9-7-18(4)8-10-19/h5-6,11H,7-10,17H2,1-4H3.
What are the key properties of tert-butyl 2-amino-4-(4-methylpiperazin-1-yl)benzoate?
tert-butyl 2-amino-4-(4-methylpiperazin-1-yl)benzoate has a molecular weight of 291.40 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-4-(4-methylpiperazin-1-yl)benzoate is sourced from PubChem (CID 66735920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).