tert-butyl 4-[1-[4-(1-aminoethyl)phenyl]propyl]piperazine-1-carboxylate

C20H33N3O2 — CID 175168311

IUPACtert-butyl 4-[1-[4-(1-aminoethyl)phenyl]propyl]piperazine-1-carboxylate
SMILESCCC(c1ccc(C(C)N)cc1)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H33N3O2/c1-6-18(17-9-7-16(8-10-17)15(2)21)22-11-13-23(14-12-22)19(24)25-20(3,4)5/h7-10,15,18H,6,11-14,21H2,1-5H3
InChIKeyAARLEELXXUMMNO-UHFFFAOYSA-N
MW347.50 g/mol
LogP3.71
Rot. Bonds4

About tert-butyl 4-[1-[4-(1-aminoethyl)phenyl]propyl]piperazine-1-carboxylate

tert-butyl 4-[1-[4-(1-aminoethyl)phenyl]propyl]piperazine-1-carboxylate (PubChem CID 175168311) has the molecular formula C20H33N3O2 and a molecular weight of 347.50 g/mol. Its IUPAC name is tert-butyl 4-[1-[4-(1-aminoethyl)phenyl]propyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[4-(1-aminoethyl)phenyl]propyl]piperazine-1-carboxylate
PubChem CID175168311
Molecular FormulaC20H33N3O2
Molecular Weight347.50 g/mol
Exact Mass347.26
IUPAC Nametert-butyl 4-[1-[4-(1-aminoethyl)phenyl]propyl]piperazine-1-carboxylate
SMILESCCC(c1ccc(C(C)N)cc1)N1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H33N3O2/c1-6-18(17-9-7-16(8-10-17)15(2)21)22-11-13-23(14-12-22)19(24)25-20(3,4)5/h7-10,15,18H,6,11-14,21H2,1-5H3
InChIKeyAARLEELXXUMMNO-UHFFFAOYSA-N
XLogP3.71
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[(1S)-2-amino-1-(4-bromophenyl)ethyl]piperazine-1-carboxylate
CID 28703969
tert-butyl 4-[(1R)-2-amino-1-phenylethyl]piperazine-1-carboxylate
CID 51623312
tert-butyl 4-[(1R)-2-amino-1-(4-methoxyphenyl)ethyl]piperazine-1-carboxylate
CID 28703897
tert-butyl 4-[1-[4-[[(4,6-difluoropyrimidin-2-yl)amino]methyl]phenyl]propyl]piperazine-1-carboxylate
CID 154981471
tert-butyl 4-(3-hydroxy-1-phenylpropyl)piperazine-1-carboxylate
CID 142661174
tert-butyl 4-[1,2-bis(4-methoxyphenyl)ethyl]piperazine-1-carboxylate;ethane
CID 143935572
tert-butyl 4-[2-(dipropylamino)-1-phenylethyl]piperazine-1-carboxylate
CID 58786483
tert-butyl 4-[1-[4-[(1S)-1-aminoethyl]phenyl]cyclopentyl]piperazine-1-carboxylate
CID 167242406
tert-butyl 4-[3-methoxy-1-[4-[(1S)-1-[(2,2,2-trifluoroacetyl)amino]ethyl]phenyl]propyl]piperazine-1-carboxylate
CID 135142310
tert-butyl 4-[2-amino-1-(furan-2-yl)ethyl]piperazine-1-carboxylate
CID 82020206
tert-butyl 4-[1-(4-chlorophenyl)-5-(dimethylamino)pentyl]piperazine-1-carboxylate
CID 142156946
tert-butyl 4-[bis(4-methoxyphenyl)methyl]piperazine-1-carboxylate
CID 171985225

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[4-(1-aminoethyl)phenyl]propyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[4-(1-aminoethyl)phenyl]propyl]piperazine-1-carboxylate (CID 175168311) is tert-butyl 4-[1-[4-(1-aminoethyl)phenyl]propyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[4-(1-aminoethyl)phenyl]propyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[4-(1-aminoethyl)phenyl]propyl]piperazine-1-carboxylate is CCC(c1ccc(C(C)N)cc1)N1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[1-[4-(1-aminoethyl)phenyl]propyl]piperazine-1-carboxylate?
The InChIKey is AARLEELXXUMMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2/c1-6-18(17-9-7-16(8-10-17)15(2)21)22-11-13-23(14-12-22)19(24)25-20(3,4)5/h7-10,15,18H,6,11-14,21H2,1-5H3.
What are the key properties of tert-butyl 4-[1-[4-(1-aminoethyl)phenyl]propyl]piperazine-1-carboxylate?
tert-butyl 4-[1-[4-(1-aminoethyl)phenyl]propyl]piperazine-1-carboxylate has a molecular weight of 347.50 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[4-(1-aminoethyl)phenyl]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 175168311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).