3-(4-tert-butylpiperazin-1-yl)-1-(2-methylphenyl)propan-1-amine

C18H31N3 — CID 62625581

IUPAC3-(4-tert-butylpiperazin-1-yl)-1-(2-methylphenyl)propan-1-amine
SMILESCc1ccccc1C(N)CCN1CCN(C(C)(C)C)CC1
InChIInChI=1S/C18H31N3/c1-15-7-5-6-8-16(15)17(19)9-10-20-11-13-21(14-12-20)18(2,3)4/h5-8,17H,9-14,19H2,1-4H3
InChIKeyKKLNNBOAISFAJN-UHFFFAOYSA-N
MW289.47 g/mol
LogP2.80
Rot. Bonds4

About 3-(4-tert-butylpiperazin-1-yl)-1-(2-methylphenyl)propan-1-amine

3-(4-tert-butylpiperazin-1-yl)-1-(2-methylphenyl)propan-1-amine (PubChem CID 62625581) has the molecular formula C18H31N3 and a molecular weight of 289.47 g/mol. Its IUPAC name is 3-(4-tert-butylpiperazin-1-yl)-1-(2-methylphenyl)propan-1-amine.

Molecular Properties

Compound Name3-(4-tert-butylpiperazin-1-yl)-1-(2-methylphenyl)propan-1-amine
PubChem CID62625581
Molecular FormulaC18H31N3
Molecular Weight289.47 g/mol
Exact Mass289.25
IUPAC Name3-(4-tert-butylpiperazin-1-yl)-1-(2-methylphenyl)propan-1-amine
SMILESCc1ccccc1C(N)CCN1CCN(C(C)(C)C)CC1
InChIInChI=1S/C18H31N3/c1-15-7-5-6-8-16(15)17(19)9-10-20-11-13-21(14-12-20)18(2,3)4/h5-8,17H,9-14,19H2,1-4H3
InChIKeyKKLNNBOAISFAJN-UHFFFAOYSA-N
XLogP2.80
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.47
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-tert-butylpiperazin-1-yl)-1-(2-fluorophenyl)propan-1-amine
CID 62643340
1-(2-bromophenyl)-3-(4-tert-butylpiperazin-1-yl)propan-1-amine
CID 62625582
1-(2-methylphenyl)-3-[4-(2-methylpropyl)piperazin-1-yl]propan-1-amine
CID 62775535
1-[3-amino-3-(2-methylphenyl)propyl]-3-methylpiperidin-4-ol
CID 114681980
3-(3-methoxypyrrolidin-1-yl)-1-(2-methylphenyl)propan-1-amine
CID 103538996
3-(3,4-dihydro-2H-quinolin-1-yl)-1-(2-methylphenyl)propan-1-amine
CID 62629564
2-(azepan-1-yl)-1-(2-methylphenyl)ethanamine
CID 16787615
1-(2-methylphenyl)-3-(4-propylpiperazin-1-yl)propan-1-ol
CID 62623999
[1-[3-amino-3-(2-methylphenyl)propyl]pyrrolidin-2-yl]methanol
CID 62629452
1-(2-fluorophenyl)-3-(4-methyl-1,4-diazepan-1-yl)propan-1-amine
CID 62643582
(1S)-4-methyl-1-(2-methylphenyl)pentan-1-amine;hydrochloride
CID 171229467
3-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]-1-(2-methylphenyl)propan-1-amine
CID 62888334

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylpiperazin-1-yl)-1-(2-methylphenyl)propan-1-amine?
The IUPAC name of 3-(4-tert-butylpiperazin-1-yl)-1-(2-methylphenyl)propan-1-amine (CID 62625581) is 3-(4-tert-butylpiperazin-1-yl)-1-(2-methylphenyl)propan-1-amine.
What is the SMILES notation for 3-(4-tert-butylpiperazin-1-yl)-1-(2-methylphenyl)propan-1-amine?
The canonical SMILES for 3-(4-tert-butylpiperazin-1-yl)-1-(2-methylphenyl)propan-1-amine is Cc1ccccc1C(N)CCN1CCN(C(C)(C)C)CC1.
What is the InChIKey of 3-(4-tert-butylpiperazin-1-yl)-1-(2-methylphenyl)propan-1-amine?
The InChIKey is KKLNNBOAISFAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3/c1-15-7-5-6-8-16(15)17(19)9-10-20-11-13-21(14-12-20)18(2,3)4/h5-8,17H,9-14,19H2,1-4H3.
What are the key properties of 3-(4-tert-butylpiperazin-1-yl)-1-(2-methylphenyl)propan-1-amine?
3-(4-tert-butylpiperazin-1-yl)-1-(2-methylphenyl)propan-1-amine has a molecular weight of 289.47 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylpiperazin-1-yl)-1-(2-methylphenyl)propan-1-amine is sourced from PubChem (CID 62625581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).