methyl 4-(2-aminophenyl)-2-tert-butylpiperazine-1-carboxylate

C16H25N3O2 — CID 175146151

IUPACmethyl 4-(2-aminophenyl)-2-tert-butylpiperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2ccccc2N)CC1C(C)(C)C
InChIInChI=1S/C16H25N3O2/c1-16(2,3)14-11-18(9-10-19(14)15(20)21-4)13-8-6-5-7-12(13)17/h5-8,14H,9-11,17H2,1-4H3
InChIKeyGRNIETQRMZJHAB-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.57
Rot. Bonds1

About methyl 4-(2-aminophenyl)-2-tert-butylpiperazine-1-carboxylate

methyl 4-(2-aminophenyl)-2-tert-butylpiperazine-1-carboxylate (PubChem CID 175146151) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is methyl 4-(2-aminophenyl)-2-tert-butylpiperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-aminophenyl)-2-tert-butylpiperazine-1-carboxylate
PubChem CID175146151
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Namemethyl 4-(2-aminophenyl)-2-tert-butylpiperazine-1-carboxylate
SMILESCOC(=O)N1CCN(c2ccccc2N)CC1C(C)(C)C
InChIInChI=1S/C16H25N3O2/c1-16(2,3)14-11-18(9-10-19(14)15(20)21-4)13-8-6-5-7-12(13)17/h5-8,14H,9-11,17H2,1-4H3
InChIKeyGRNIETQRMZJHAB-UHFFFAOYSA-N
XLogP2.57
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 ≤ 52.57
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-(2-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate
CID 166597356
2-tert-butyl-4-naphthalen-1-ylpiperazine-1-carboxylic acid
CID 69091830
tert-butyl N-[2-[1-(2-aminophenyl)piperidin-3-yl]ethyl]carbamate
CID 89272020
4-(2-aminophenyl)piperazine-1-carboxylic acid
CID 68854737
1-(2-aminophenyl)-N-methylpiperidine-3-carboxamide
CID 103194310
2-(4-tert-butylpiperazin-1-yl)aniline
CID 28800635
tert-butyl 4-(2-amino-6-methoxycarbonylphenyl)-2-methylpiperazine-1-carboxylate
CID 171118446
tert-butyl 7-(2-aminophenyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 89272008
(3R,4R)-1-(2-aminophenyl)-4-methoxypyrrolidin-3-ol
CID 129359591
(3S,4S)-1-(2-aminophenyl)-3-methylpiperidin-4-ol
CID 129380912
1-(2-aminophenyl)-3-methylpiperidin-4-ol
CID 114677647
methyl 4-(2-tert-butylphenyl)piperazine-1-carboxylate
CID 113076502

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-aminophenyl)-2-tert-butylpiperazine-1-carboxylate?
The IUPAC name of methyl 4-(2-aminophenyl)-2-tert-butylpiperazine-1-carboxylate (CID 175146151) is methyl 4-(2-aminophenyl)-2-tert-butylpiperazine-1-carboxylate.
What is the SMILES notation for methyl 4-(2-aminophenyl)-2-tert-butylpiperazine-1-carboxylate?
The canonical SMILES for methyl 4-(2-aminophenyl)-2-tert-butylpiperazine-1-carboxylate is COC(=O)N1CCN(c2ccccc2N)CC1C(C)(C)C.
What is the InChIKey of methyl 4-(2-aminophenyl)-2-tert-butylpiperazine-1-carboxylate?
The InChIKey is GRNIETQRMZJHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-16(2,3)14-11-18(9-10-19(14)15(20)21-4)13-8-6-5-7-12(13)17/h5-8,14H,9-11,17H2,1-4H3.
What are the key properties of methyl 4-(2-aminophenyl)-2-tert-butylpiperazine-1-carboxylate?
methyl 4-(2-aminophenyl)-2-tert-butylpiperazine-1-carboxylate has a molecular weight of 291.39 g/mol, XLogP of 2.57, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-aminophenyl)-2-tert-butylpiperazine-1-carboxylate is sourced from PubChem (CID 175146151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).