2-[3-[(4-tert-butylphenyl)methyl]piperazin-1-yl]ethanamine

C17H29N3 — CID 126503578

IUPAC2-[3-[(4-tert-butylphenyl)methyl]piperazin-1-yl]ethanamine
SMILESCC(C)(C)c1ccc(CC2CN(CCN)CCN2)cc1
InChIInChI=1S/C17H29N3/c1-17(2,3)15-6-4-14(5-7-15)12-16-13-20(10-8-18)11-9-19-16/h4-7,16,19H,8-13,18H2,1-3H3
InChIKeyNERFQMQANNIWCI-UHFFFAOYSA-N
MW275.44 g/mol
LogP1.76
Rot. Bonds4

About 2-[3-[(4-tert-butylphenyl)methyl]piperazin-1-yl]ethanamine

2-[3-[(4-tert-butylphenyl)methyl]piperazin-1-yl]ethanamine (PubChem CID 126503578) has the molecular formula C17H29N3 and a molecular weight of 275.44 g/mol. Its IUPAC name is 2-[3-[(4-tert-butylphenyl)methyl]piperazin-1-yl]ethanamine.

Molecular Properties

Compound Name2-[3-[(4-tert-butylphenyl)methyl]piperazin-1-yl]ethanamine
PubChem CID126503578
Molecular FormulaC17H29N3
Molecular Weight275.44 g/mol
Exact Mass275.24
IUPAC Name2-[3-[(4-tert-butylphenyl)methyl]piperazin-1-yl]ethanamine
SMILESCC(C)(C)c1ccc(CC2CN(CCN)CCN2)cc1
InChIInChI=1S/C17H29N3/c1-17(2,3)15-6-4-14(5-7-15)12-16-13-20(10-8-18)11-9-19-16/h4-7,16,19H,8-13,18H2,1-3H3
InChIKeyNERFQMQANNIWCI-UHFFFAOYSA-N
XLogP1.76
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[4-(1,1-difluoroethyl)phenyl]methyl]-1-methylpiperazine
CID 116991840
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3-benzyl-1-(2-phenylethyl)piperazine
CID 64832904
(2R,6S)-4-[2-[(3R)-3-[(4-chlorophenyl)methyl]piperazin-1-yl]ethyl]-2,6-dimethylmorpholine;trihydrochloride
CID 69416556
3-benzyl-1-octylpiperazine
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3-benzyl-1-(2-methylpropyl)piperazine
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6-[2-[(3R)-3-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]-7,8-dihydro-5H-1,6-naphthyridine
CID 91147254
1-[(4-tert-butylphenyl)methyl]-3-propyl-1,4-diazepane
CID 64872270
4-[(3-benzylpiperazin-1-yl)methyl]benzoic acid
CID 53414066
1-benzyl-3-[(4-fluorophenyl)methyl]piperazine
CID 18703475
2-[2-(4-tert-butylphenyl)morpholin-4-yl]ethanamine
CID 82024356
3-benzyl-1-[(E)-but-2-enyl]piperazine
CID 107897866

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-tert-butylphenyl)methyl]piperazin-1-yl]ethanamine?
The IUPAC name of 2-[3-[(4-tert-butylphenyl)methyl]piperazin-1-yl]ethanamine (CID 126503578) is 2-[3-[(4-tert-butylphenyl)methyl]piperazin-1-yl]ethanamine.
What is the SMILES notation for 2-[3-[(4-tert-butylphenyl)methyl]piperazin-1-yl]ethanamine?
The canonical SMILES for 2-[3-[(4-tert-butylphenyl)methyl]piperazin-1-yl]ethanamine is CC(C)(C)c1ccc(CC2CN(CCN)CCN2)cc1.
What is the InChIKey of 2-[3-[(4-tert-butylphenyl)methyl]piperazin-1-yl]ethanamine?
The InChIKey is NERFQMQANNIWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3/c1-17(2,3)15-6-4-14(5-7-15)12-16-13-20(10-8-18)11-9-19-16/h4-7,16,19H,8-13,18H2,1-3H3.
What are the key properties of 2-[3-[(4-tert-butylphenyl)methyl]piperazin-1-yl]ethanamine?
2-[3-[(4-tert-butylphenyl)methyl]piperazin-1-yl]ethanamine has a molecular weight of 275.44 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-tert-butylphenyl)methyl]piperazin-1-yl]ethanamine is sourced from PubChem (CID 126503578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).