1-[3-(3-butan-2-yloxyphenoxy)propyl]-4-methylpiperazine;hydrochloride

C18H31ClN2O2 — CID 2994067

IUPAC1-[3-(3-butan-2-yloxyphenoxy)propyl]-4-methylpiperazine;hydrochloride
SMILESCCC(C)Oc1cccc(OCCCN2CCN(C)CC2)c1.Cl
InChIInChI=1S/C18H30N2O2.ClH/c1-4-16(2)22-18-8-5-7-17(15-18)21-14-6-9-20-12-10-19(3)11-13-20;/h5,7-8,15-16H,4,6,9-14H2,1-3H3;1H
InChIKeyVYRJWBGCCXPLRV-UHFFFAOYSA-N
MW342.91 g/mol
LogP3.30
Rot. Bonds8

About 1-[3-(3-butan-2-yloxyphenoxy)propyl]-4-methylpiperazine;hydrochloride

1-[3-(3-butan-2-yloxyphenoxy)propyl]-4-methylpiperazine;hydrochloride (PubChem CID 2994067) has the molecular formula C18H31ClN2O2 and a molecular weight of 342.91 g/mol. Its IUPAC name is 1-[3-(3-butan-2-yloxyphenoxy)propyl]-4-methylpiperazine;hydrochloride.

Molecular Properties

Compound Name1-[3-(3-butan-2-yloxyphenoxy)propyl]-4-methylpiperazine;hydrochloride
PubChem CID2994067
Molecular FormulaC18H31ClN2O2
Molecular Weight342.91 g/mol
Exact Mass342.21
IUPAC Name1-[3-(3-butan-2-yloxyphenoxy)propyl]-4-methylpiperazine;hydrochloride
SMILESCCC(C)Oc1cccc(OCCCN2CCN(C)CC2)c1.Cl
InChIInChI=1S/C18H30N2O2.ClH/c1-4-16(2)22-18-8-5-7-17(15-18)21-14-6-9-20-12-10-19(3)11-13-20;/h5,7-8,15-16H,4,6,9-14H2,1-3H3;1H
InChIKeyVYRJWBGCCXPLRV-UHFFFAOYSA-N
XLogP3.30
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.91
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-butan-2-yloxyphenoxy)ethyl]-4-methylpiperazine;hydrochloride
CID 2996187
1-methyl-4-(5-phenoxypentyl)piperazine
CID 10515643
1-methyl-4-[2-(3-propan-2-ylphenoxy)ethyl]piperazine
CID 59135331
N-ethyl-1-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethanamine
CID 82888041
1-methyl-4-[3-(4-propoxyphenoxy)propyl]piperazine
CID 2993798
3-[4-(4-methylpiperazin-1-yl)butan-2-yloxy]aniline
CID 82036988
[3-[3-(4-methyl-1,4-diazepan-1-yl)propoxy]phenyl]methanamine
CID 43253676
1-[6-(3-methoxyphenoxy)hexyl]piperidine
CID 2232457
4-[3-[3-[(2S)-butan-2-yl]oxyphenoxy]propyl]morpholin-4-ium
CID 7379563
1-methyl-4-[3-(4-phenylphenoxy)propyl]piperazine;hydrochloride
CID 2995879
1-[3-(3-methoxyphenoxy)propyl]azepane;oxalic acid
CID 2944095
[3-[4-(4-methylpiperazin-1-yl)butan-2-yloxy]phenyl]methanamine
CID 82037299

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-butan-2-yloxyphenoxy)propyl]-4-methylpiperazine;hydrochloride?
The IUPAC name of 1-[3-(3-butan-2-yloxyphenoxy)propyl]-4-methylpiperazine;hydrochloride (CID 2994067) is 1-[3-(3-butan-2-yloxyphenoxy)propyl]-4-methylpiperazine;hydrochloride.
What is the SMILES notation for 1-[3-(3-butan-2-yloxyphenoxy)propyl]-4-methylpiperazine;hydrochloride?
The canonical SMILES for 1-[3-(3-butan-2-yloxyphenoxy)propyl]-4-methylpiperazine;hydrochloride is CCC(C)Oc1cccc(OCCCN2CCN(C)CC2)c1.Cl.
What is the InChIKey of 1-[3-(3-butan-2-yloxyphenoxy)propyl]-4-methylpiperazine;hydrochloride?
The InChIKey is VYRJWBGCCXPLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O2.ClH/c1-4-16(2)22-18-8-5-7-17(15-18)21-14-6-9-20-12-10-19(3)11-13-20;/h5,7-8,15-16H,4,6,9-14H2,1-3H3;1H.
What are the key properties of 1-[3-(3-butan-2-yloxyphenoxy)propyl]-4-methylpiperazine;hydrochloride?
1-[3-(3-butan-2-yloxyphenoxy)propyl]-4-methylpiperazine;hydrochloride has a molecular weight of 342.91 g/mol, XLogP of 3.30, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-butan-2-yloxyphenoxy)propyl]-4-methylpiperazine;hydrochloride is sourced from PubChem (CID 2994067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).