tert-butyl 4-(4-aminophenyl)-3-methylpiperazine-1-carboxylate

C16H25N3O2 — CID 22633057

IUPACtert-butyl 4-(4-aminophenyl)-3-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1c1ccc(N)cc1
InChIInChI=1S/C16H25N3O2/c1-12-11-18(15(20)21-16(2,3)4)9-10-19(12)14-7-5-13(17)6-8-14/h5-8,12H,9-11,17H2,1-4H3
InChIKeyKASHFLUTNUOVHI-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.71
Rot. Bonds1

About tert-butyl 4-(4-aminophenyl)-3-methylpiperazine-1-carboxylate

tert-butyl 4-(4-aminophenyl)-3-methylpiperazine-1-carboxylate (PubChem CID 22633057) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is tert-butyl 4-(4-aminophenyl)-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-aminophenyl)-3-methylpiperazine-1-carboxylate
PubChem CID22633057
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Nametert-butyl 4-(4-aminophenyl)-3-methylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCN1c1ccc(N)cc1
InChIInChI=1S/C16H25N3O2/c1-12-11-18(15(20)21-16(2,3)4)9-10-19(12)14-7-5-13(17)6-8-14/h5-8,12H,9-11,17H2,1-4H3
InChIKeyKASHFLUTNUOVHI-UHFFFAOYSA-N
XLogP2.71
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 ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate
CID 59853726
tert-butyl 3-methyl-4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 59793643
tert-butyl (3S)-3-methyl-4-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]phenyl]piperazine-1-carboxylate
CID 124559663
tert-butyl 4-(3,5-dichlorophenyl)-3-methylpiperazine-1-carboxylate
CID 166075296
tert-butyl 4-(4-aminobenzoyl)-3-methylpiperazine-1-carboxylate
CID 168509862
tert-butyl (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate
CID 150433526
tert-butyl 4-(6-bromo-3-pyridinyl)-3-methylpiperazine-1-carboxylate
CID 154726838
tert-butyl 4-(3-fluorophenyl)-3-methylpiperazine-1-carboxylate
CID 166723804
tert-butyl (3R)-3-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 156760411
tert-butyl 4-(2-amino-5-bromophenyl)-3-methylpiperazine-1-carboxylate
CID 169452547
tert-butyl (3R)-4-(2-amino-5-bromophenyl)-3-methylpiperazine-1-carboxylate
CID 169452549
tert-butyl (3R)-3-methyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]piperazine-1-carboxylate
CID 86640183

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-aminophenyl)-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-aminophenyl)-3-methylpiperazine-1-carboxylate (CID 22633057) is tert-butyl 4-(4-aminophenyl)-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-aminophenyl)-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-aminophenyl)-3-methylpiperazine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)CCN1c1ccc(N)cc1.
What is the InChIKey of tert-butyl 4-(4-aminophenyl)-3-methylpiperazine-1-carboxylate?
The InChIKey is KASHFLUTNUOVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-12-11-18(15(20)21-16(2,3)4)9-10-19(12)14-7-5-13(17)6-8-14/h5-8,12H,9-11,17H2,1-4H3.
What are the key properties of tert-butyl 4-(4-aminophenyl)-3-methylpiperazine-1-carboxylate?
tert-butyl 4-(4-aminophenyl)-3-methylpiperazine-1-carboxylate has a molecular weight of 291.39 g/mol, XLogP of 2.71, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-aminophenyl)-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 22633057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).