tert-butyl 4-[(2-amino-5-cyclopropylphenyl)methyl]piperazine-1-carboxylate

C19H29N3O2 — CID 146037472

IUPACtert-butyl 4-[(2-amino-5-cyclopropylphenyl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cc(C3CC3)ccc2N)CC1
InChIInChI=1S/C19H29N3O2/c1-19(2,3)24-18(23)22-10-8-21(9-11-22)13-16-12-15(14-4-5-14)6-7-17(16)20/h6-7,12,14H,4-5,8-11,13,20H2,1-3H3
InChIKeyJTZSAPPVVBVPCC-UHFFFAOYSA-N
MW331.46 g/mol
LogP3.20
Rot. Bonds3

About tert-butyl 4-[(2-amino-5-cyclopropylphenyl)methyl]piperazine-1-carboxylate

tert-butyl 4-[(2-amino-5-cyclopropylphenyl)methyl]piperazine-1-carboxylate (PubChem CID 146037472) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is tert-butyl 4-[(2-amino-5-cyclopropylphenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-amino-5-cyclopropylphenyl)methyl]piperazine-1-carboxylate
PubChem CID146037472
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Nametert-butyl 4-[(2-amino-5-cyclopropylphenyl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cc(C3CC3)ccc2N)CC1
InChIInChI=1S/C19H29N3O2/c1-19(2,3)24-18(23)22-10-8-21(9-11-22)13-16-12-15(14-4-5-14)6-7-17(16)20/h6-7,12,14H,4-5,8-11,13,20H2,1-3H3
InChIKeyJTZSAPPVVBVPCC-UHFFFAOYSA-N
XLogP3.20
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.20
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-amino-5-fluorophenyl)methyl]piperazine-1-carboxylate
CID 104933477
tert-butyl 4-[4-amino-3-(methylamino)phenyl]piperidine-1-carboxylate
CID 156507897
tert-butyl 4-[(5-amino-2-methylphenyl)methyl]piperazine-1-carboxylate
CID 68628215
tert-butyl 4-[(5-amino-2-hydroxyphenyl)methyl]piperazine-1-carboxylate
CID 104933485
tert-butyl 4-[(4-amino-2-bromophenyl)methyl]piperazine-1-carboxylate
CID 104933456
tert-butyl 4-[2-(3-amino-5-cyclopropyl-2-oxo-1-pyridinyl)ethyl]piperazine-1-carboxylate
CID 164558505
tert-butyl 4-(4-amino-3-propan-2-yloxyphenyl)piperidine-1-carboxylate;methane
CID 145172719
tert-butyl 4-[4-amino-3-(cyclohepten-1-yl)phenyl]piperidine-1-carboxylate
CID 58694589
tert-butyl 4-[[2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 156786565
ditert-butyl 2-[4-[[2-amino-5-(hydroxymethyl)phenyl]methyl]piperazine-1-carbonyl]-2-aminooxypropanedioate
CID 146424852
tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate
CID 138608922
tert-butyl 4-[4-cyclopropyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate
CID 172644335

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-amino-5-cyclopropylphenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-amino-5-cyclopropylphenyl)methyl]piperazine-1-carboxylate (CID 146037472) is tert-butyl 4-[(2-amino-5-cyclopropylphenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-amino-5-cyclopropylphenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-amino-5-cyclopropylphenyl)methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2cc(C3CC3)ccc2N)CC1.
What is the InChIKey of tert-butyl 4-[(2-amino-5-cyclopropylphenyl)methyl]piperazine-1-carboxylate?
The InChIKey is JTZSAPPVVBVPCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-19(2,3)24-18(23)22-10-8-21(9-11-22)13-16-12-15(14-4-5-14)6-7-17(16)20/h6-7,12,14H,4-5,8-11,13,20H2,1-3H3.
What are the key properties of tert-butyl 4-[(2-amino-5-cyclopropylphenyl)methyl]piperazine-1-carboxylate?
tert-butyl 4-[(2-amino-5-cyclopropylphenyl)methyl]piperazine-1-carboxylate has a molecular weight of 331.46 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-amino-5-cyclopropylphenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 146037472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).