2-methylpropyl 4-[(4-aminophenyl)methyl]piperazine-1-carboxylate

C16H25N3O2 — CID 68835926

IUPAC2-methylpropyl 4-[(4-aminophenyl)methyl]piperazine-1-carboxylate
SMILESCC(C)COC(=O)N1CCN(Cc2ccc(N)cc2)CC1
InChIInChI=1S/C16H25N3O2/c1-13(2)12-21-16(20)19-9-7-18(8-10-19)11-14-3-5-15(17)6-4-14/h3-6,13H,7-12,17H2,1-2H3
InChIKeyRNYGJFGCSTXFCP-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.18
Rot. Bonds4

About 2-methylpropyl 4-[(4-aminophenyl)methyl]piperazine-1-carboxylate

2-methylpropyl 4-[(4-aminophenyl)methyl]piperazine-1-carboxylate (PubChem CID 68835926) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-methylpropyl 4-[(4-aminophenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-[(4-aminophenyl)methyl]piperazine-1-carboxylate
PubChem CID68835926
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name2-methylpropyl 4-[(4-aminophenyl)methyl]piperazine-1-carboxylate
SMILESCC(C)COC(=O)N1CCN(Cc2ccc(N)cc2)CC1
InChIInChI=1S/C16H25N3O2/c1-13(2)12-21-16(20)19-9-7-18(8-10-19)11-14-3-5-15(17)6-4-14/h3-6,13H,7-12,17H2,1-2H3
InChIKeyRNYGJFGCSTXFCP-UHFFFAOYSA-N
XLogP2.18
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.18
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

2-methylpropyl 4-[(4-propan-2-ylphenyl)methyl]piperazine-1-carboxylate
CID 171072925
tert-butyl 4-[(4-aminophenyl)methyl]-1,4-diazepane-1-carboxylate
CID 104933433
2-methylpropyl 4-(4-benzylpiperazin-1-yl)piperidine-1-carboxylate
CID 142773340
1-[4-[(4-aminophenyl)methyl]piperazin-1-yl]propan-1-one
CID 28917407
2-methylpropyl 4-[(5-bromothiophen-2-yl)methyl]piperazine-1-carboxylate
CID 55361410
2-methylpropyl 4-(2-hydroxyethyl)piperazine-1-carboxylate
CID 43393114
2-methylpropyl 4-(piperidin-1-ylmethyl)benzoate
CID 18710312
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
CID 103616556
4-[[4-(10-methylundecyl)piperazin-1-yl]methyl]aniline
CID 155411570
2-methylpropyl 4-(3-amino-2-methylpropyl)piperazine-1-carboxylate
CID 43252434
2-methylpropyl 4-iodopiperazine-1-carboxylate
CID 155242434
2-(4-aminophenyl)-N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]acetamide
CID 119872718

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[(4-aminophenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-[(4-aminophenyl)methyl]piperazine-1-carboxylate (CID 68835926) is 2-methylpropyl 4-[(4-aminophenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-[(4-aminophenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-[(4-aminophenyl)methyl]piperazine-1-carboxylate is CC(C)COC(=O)N1CCN(Cc2ccc(N)cc2)CC1.
What is the InChIKey of 2-methylpropyl 4-[(4-aminophenyl)methyl]piperazine-1-carboxylate?
The InChIKey is RNYGJFGCSTXFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-13(2)12-21-16(20)19-9-7-18(8-10-19)11-14-3-5-15(17)6-4-14/h3-6,13H,7-12,17H2,1-2H3.
What are the key properties of 2-methylpropyl 4-[(4-aminophenyl)methyl]piperazine-1-carboxylate?
2-methylpropyl 4-[(4-aminophenyl)methyl]piperazine-1-carboxylate has a molecular weight of 291.39 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[(4-aminophenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 68835926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).