1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperazine

C17H28N2O — CID 3398296

IUPAC1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperazine
SMILESCc1ccc(C(C)C)c(OCCCN2CCNCC2)c1
InChIInChI=1S/C17H28N2O/c1-14(2)16-6-5-15(3)13-17(16)20-12-4-9-19-10-7-18-8-11-19/h5-6,13-14,18H,4,7-12H2,1-3H3
InChIKeyKXXMMDALHSVPRJ-UHFFFAOYSA-N
MW276.42 g/mol
LogP2.79
Rot. Bonds6

About 1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperazine

1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperazine (PubChem CID 3398296) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is 1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperazine.

Molecular Properties

Compound Name1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperazine
PubChem CID3398296
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC Name1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperazine
SMILESCc1ccc(C(C)C)c(OCCCN2CCNCC2)c1
InChIInChI=1S/C17H28N2O/c1-14(2)16-6-5-15(3)13-17(16)20-12-4-9-19-10-7-18-8-11-19/h5-6,13-14,18H,4,7-12H2,1-3H3
InChIKeyKXXMMDALHSVPRJ-UHFFFAOYSA-N
XLogP2.79
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-[4-methyl-2-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanamine
CID 63650259
(3R)-3-methyl-1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperidine
CID 2297150
1-[5-(2-tert-butyl-4-methylphenoxy)pentyl]piperazine
CID 5223642
1-(4-chlorophenyl)-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]piperazine
CID 14519632
(1R)-1-[4-methyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethanamine
CID 82889440
4-[3-(2,5-dimethylphenoxy)propyl]piperazin-2-one
CID 8548656
1-[(4-butoxy-2-methyl-5-propan-2-ylphenyl)methyl]piperazine
CID 82552698
2-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 2944173
1-[4-(2,5-dimethylphenoxy)butyl]aziridine
CID 125464507
4-(5-methyl-2-propan-2-ylphenoxy)butan-2-amine
CID 43118963
1-benzyl-4-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]piperazine;oxalic acid
CID 2924395
2-(5-methyl-2-propan-2-ylphenoxy)-1-piperazin-1-ylpropan-1-one
CID 24696652

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperazine?
The IUPAC name of 1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperazine (CID 3398296) is 1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperazine.
What is the SMILES notation for 1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperazine?
The canonical SMILES for 1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperazine is Cc1ccc(C(C)C)c(OCCCN2CCNCC2)c1.
What is the InChIKey of 1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperazine?
The InChIKey is KXXMMDALHSVPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O/c1-14(2)16-6-5-15(3)13-17(16)20-12-4-9-19-10-7-18-8-11-19/h5-6,13-14,18H,4,7-12H2,1-3H3.
What are the key properties of 1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperazine?
1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperazine has a molecular weight of 276.42 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(5-methyl-2-propan-2-ylphenoxy)propyl]piperazine is sourced from PubChem (CID 3398296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).