tert-butyl formate;1-[4-(piperazin-1-ylmethyl)phenyl]ethanamine

C18H31N3O2 — CID 174941750

IUPACtert-butyl formate;1-[4-(piperazin-1-ylmethyl)phenyl]ethanamine
SMILESCC(C)(C)OC=O.CC(N)c1ccc(CN2CCNCC2)cc1
InChIInChI=1S/C13H21N3.C5H10O2/c1-11(14)13-4-2-12(3-5-13)10-16-8-6-15-7-9-16;1-5(2,3)7-4-6/h2-5,11,15H,6-10,14H2,1H3;4H,1-3H3
InChIKeyDLFSHMDRMWNJLI-UHFFFAOYSA-N
MW321.47 g/mol
LogP2.07
Rot. Bonds4

About tert-butyl formate;1-[4-(piperazin-1-ylmethyl)phenyl]ethanamine

tert-butyl formate;1-[4-(piperazin-1-ylmethyl)phenyl]ethanamine (PubChem CID 174941750) has the molecular formula C18H31N3O2 and a molecular weight of 321.47 g/mol. Its IUPAC name is tert-butyl formate;1-[4-(piperazin-1-ylmethyl)phenyl]ethanamine.

Molecular Properties

Compound Nametert-butyl formate;1-[4-(piperazin-1-ylmethyl)phenyl]ethanamine
PubChem CID174941750
Molecular FormulaC18H31N3O2
Molecular Weight321.47 g/mol
Exact Mass321.24
IUPAC Nametert-butyl formate;1-[4-(piperazin-1-ylmethyl)phenyl]ethanamine
SMILESCC(C)(C)OC=O.CC(N)c1ccc(CN2CCNCC2)cc1
InChIInChI=1S/C13H21N3.C5H10O2/c1-11(14)13-4-2-12(3-5-13)10-16-8-6-15-7-9-16;1-5(2,3)7-4-6/h2-5,11,15H,6-10,14H2,1H3;4H,1-3H3
InChIKeyDLFSHMDRMWNJLI-UHFFFAOYSA-N
XLogP2.07
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.47
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl formate;1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperazine
CID 174629991
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CID 175264705
1-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethanamine
CID 82166048
1-[[4-(2,2-dimethylpropyl)phenyl]methyl]piperazine
CID 117368978
tert-butyl formate;2-(4-piperazin-1-ylphenyl)ethanamine
CID 174927711
tert-butyl formate;1-[(2-methyl-3-piperidin-1-ylphenyl)methyl]piperazine
CID 174747140
4-amino-4-[4-(piperazin-1-ylmethyl)phenyl]butanoic acid
CID 117444732
1,4-bis[(4-tert-butylphenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 11328765
3-[4-(piperazin-1-ylmethyl)phenyl]propanal
CID 117336777
4-[4-(piperazin-1-ylmethyl)phenyl]butan-2-ol
CID 117111640
2-[4-(aminomethyl)phenyl]-3-[4-(piperazin-1-ylmethyl)phenoxy]propanal
CID 174666469
tert-butyl formate;1-[2-(sulfamoylamino)ethyl]piperazine
CID 158977664

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;1-[4-(piperazin-1-ylmethyl)phenyl]ethanamine?
The IUPAC name of tert-butyl formate;1-[4-(piperazin-1-ylmethyl)phenyl]ethanamine (CID 174941750) is tert-butyl formate;1-[4-(piperazin-1-ylmethyl)phenyl]ethanamine.
What is the SMILES notation for tert-butyl formate;1-[4-(piperazin-1-ylmethyl)phenyl]ethanamine?
The canonical SMILES for tert-butyl formate;1-[4-(piperazin-1-ylmethyl)phenyl]ethanamine is CC(C)(C)OC=O.CC(N)c1ccc(CN2CCNCC2)cc1.
What is the InChIKey of tert-butyl formate;1-[4-(piperazin-1-ylmethyl)phenyl]ethanamine?
The InChIKey is DLFSHMDRMWNJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3.C5H10O2/c1-11(14)13-4-2-12(3-5-13)10-16-8-6-15-7-9-16;1-5(2,3)7-4-6/h2-5,11,15H,6-10,14H2,1H3;4H,1-3H3.
What are the key properties of tert-butyl formate;1-[4-(piperazin-1-ylmethyl)phenyl]ethanamine?
tert-butyl formate;1-[4-(piperazin-1-ylmethyl)phenyl]ethanamine has a molecular weight of 321.47 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;1-[4-(piperazin-1-ylmethyl)phenyl]ethanamine is sourced from PubChem (CID 174941750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).