2-[4-[3-(4-methylphenoxy)propyl]piperazin-1-yl]ethanamine

C16H27N3O — CID 19018057

IUPAC2-[4-[3-(4-methylphenoxy)propyl]piperazin-1-yl]ethanamine
SMILESCc1ccc(OCCCN2CCN(CCN)CC2)cc1
InChIInChI=1S/C16H27N3O/c1-15-3-5-16(6-4-15)20-14-2-8-18-10-12-19(9-7-17)13-11-18/h3-6H,2,7-14,17H2,1H3
InChIKeyCHHKQMNRCGOYHB-UHFFFAOYSA-N
MW277.41 g/mol
LogP1.34
Rot. Bonds7

About 2-[4-[3-(4-methylphenoxy)propyl]piperazin-1-yl]ethanamine

2-[4-[3-(4-methylphenoxy)propyl]piperazin-1-yl]ethanamine (PubChem CID 19018057) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 2-[4-[3-(4-methylphenoxy)propyl]piperazin-1-yl]ethanamine.

Molecular Properties

Compound Name2-[4-[3-(4-methylphenoxy)propyl]piperazin-1-yl]ethanamine
PubChem CID19018057
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name2-[4-[3-(4-methylphenoxy)propyl]piperazin-1-yl]ethanamine
SMILESCc1ccc(OCCCN2CCN(CCN)CC2)cc1
InChIInChI=1S/C16H27N3O/c1-15-3-5-16(6-4-15)20-14-2-8-18-10-12-19(9-7-17)13-11-18/h3-6H,2,7-14,17H2,1H3
InChIKeyCHHKQMNRCGOYHB-UHFFFAOYSA-N
XLogP1.34
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-4-[3-(4-methylphenoxy)propyl]piperazine
CID 170591311
4-[3-(4-methylpiperazin-1-yl)propoxy]aniline
CID 22124604
1-methyl-4-[3-(4-propoxyphenoxy)propyl]piperazine
CID 2993798
N,N-dimethyl-2-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]ethanamine
CID 118464703
1-methyl-4-[3-(4-phenylphenoxy)propyl]piperazine;hydrochloride
CID 2995879
(3R)-3-methyl-1-[3-(4-methylphenoxy)propyl]piperidine
CID 2181992
methane;4-[2-(4-methylphenoxy)ethyl]morpholine
CID 162149342
3,3-dimethyl-1-[3-[4-(4-methylphenyl)phenoxy]propyl]piperidine
CID 91162955
(3S,5S)-3,5-dimethyl-1-[3-[4-(4-methylphenyl)phenoxy]propyl]piperidine
CID 11979093
1-ethyl-4-(3-phenoxypropyl)piperazine
CID 51072960
N-methyl-2-[4-(3-phenoxypropyl)piperazin-1-yl]ethanamine
CID 19018032
ethyl 4-[3-(4-fluorophenoxy)propyl]piperazine-1-carboxylate
CID 10710086

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-methylphenoxy)propyl]piperazin-1-yl]ethanamine?
The IUPAC name of 2-[4-[3-(4-methylphenoxy)propyl]piperazin-1-yl]ethanamine (CID 19018057) is 2-[4-[3-(4-methylphenoxy)propyl]piperazin-1-yl]ethanamine.
What is the SMILES notation for 2-[4-[3-(4-methylphenoxy)propyl]piperazin-1-yl]ethanamine?
The canonical SMILES for 2-[4-[3-(4-methylphenoxy)propyl]piperazin-1-yl]ethanamine is Cc1ccc(OCCCN2CCN(CCN)CC2)cc1.
What is the InChIKey of 2-[4-[3-(4-methylphenoxy)propyl]piperazin-1-yl]ethanamine?
The InChIKey is CHHKQMNRCGOYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-15-3-5-16(6-4-15)20-14-2-8-18-10-12-19(9-7-17)13-11-18/h3-6H,2,7-14,17H2,1H3.
What are the key properties of 2-[4-[3-(4-methylphenoxy)propyl]piperazin-1-yl]ethanamine?
2-[4-[3-(4-methylphenoxy)propyl]piperazin-1-yl]ethanamine has a molecular weight of 277.41 g/mol, XLogP of 1.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-methylphenoxy)propyl]piperazin-1-yl]ethanamine is sourced from PubChem (CID 19018057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).