tert-butyl 4-(3-amino-2-methylphenyl)piperazine-1-carboxylate

C16H25N3O2 — CID 114518325

IUPACtert-butyl 4-(3-amino-2-methylphenyl)piperazine-1-carboxylate
SMILESCc1c(N)cccc1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H25N3O2/c1-12-13(17)6-5-7-14(12)18-8-10-19(11-9-18)15(20)21-16(2,3)4/h5-7H,8-11,17H2,1-4H3
InChIKeyAUUXNEGFOWOVFS-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.63
Rot. Bonds1

About tert-butyl 4-(3-amino-2-methylphenyl)piperazine-1-carboxylate

tert-butyl 4-(3-amino-2-methylphenyl)piperazine-1-carboxylate (PubChem CID 114518325) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is tert-butyl 4-(3-amino-2-methylphenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-amino-2-methylphenyl)piperazine-1-carboxylate
PubChem CID114518325
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Nametert-butyl 4-(3-amino-2-methylphenyl)piperazine-1-carboxylate
SMILESCc1c(N)cccc1N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H25N3O2/c1-12-13(17)6-5-7-14(12)18-8-10-19(11-9-18)15(20)21-16(2,3)4/h5-7H,8-11,17H2,1-4H3
InChIKeyAUUXNEGFOWOVFS-UHFFFAOYSA-N
XLogP2.63
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(4-amino-2,3-dimethylphenyl)piperazine-1-carboxylate
CID 70581857
tert-butyl 4-(3-hydroxy-2-methylphenyl)piperazine-1-carboxylate
CID 69243250
tert-butyl 4-(2-methyl-3-morpholin-4-ylphenyl)piperazine-1-carboxylate
CID 24824159
tert-butyl 4-[2-(aminomethyl)-3-chlorophenyl]piperazine-1-carboxylate
CID 104933388
tert-butyl 4-[2-[(1S)-1-aminoethyl]phenyl]piperazine-1-carboxylate
CID 67625337
tert-butyl 4-(1-methyl-3,4-dihydro-2H-quinolin-5-yl)piperazine-1-carboxylate
CID 69420021
2-fluoro-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 66765352
tert-butyl 4-(3-bromo-2-fluorophenyl)piperazine-1-carboxylate
CID 170163901
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
tert-butyl 4-[2-amino-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 154031682
tert-butyl 4-(4-amino-5-fluoro-2-methylphenyl)piperazine-1-carboxylate
CID 86725408
tert-butyl 4-(4-methyl-3-pyridinyl)piperazine-1-carboxylate
CID 70570904

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-amino-2-methylphenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-amino-2-methylphenyl)piperazine-1-carboxylate (CID 114518325) is tert-butyl 4-(3-amino-2-methylphenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-amino-2-methylphenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-amino-2-methylphenyl)piperazine-1-carboxylate is Cc1c(N)cccc1N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(3-amino-2-methylphenyl)piperazine-1-carboxylate?
The InChIKey is AUUXNEGFOWOVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-12-13(17)6-5-7-14(12)18-8-10-19(11-9-18)15(20)21-16(2,3)4/h5-7H,8-11,17H2,1-4H3.
What are the key properties of tert-butyl 4-(3-amino-2-methylphenyl)piperazine-1-carboxylate?
tert-butyl 4-(3-amino-2-methylphenyl)piperazine-1-carboxylate has a molecular weight of 291.39 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-amino-2-methylphenyl)piperazine-1-carboxylate is sourced from PubChem (CID 114518325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).