3-[4-[[3-methoxy-2-(3-methylbutoxy)phenyl]methyl]piperazin-1-yl]propan-1-amine

C20H35N3O2 — CID 54855901

IUPAC3-[4-[[3-methoxy-2-(3-methylbutoxy)phenyl]methyl]piperazin-1-yl]propan-1-amine
SMILESCOc1cccc(CN2CCN(CCCN)CC2)c1OCCC(C)C
InChIInChI=1S/C20H35N3O2/c1-17(2)8-15-25-20-18(6-4-7-19(20)24-3)16-23-13-11-22(12-14-23)10-5-9-21/h4,6-7,17H,5,8-16,21H2,1-3H3
InChIKeyBGCQWFOIAUEQJS-UHFFFAOYSA-N
MW349.52 g/mol
LogP2.59
Rot. Bonds10

About 3-[4-[[3-methoxy-2-(3-methylbutoxy)phenyl]methyl]piperazin-1-yl]propan-1-amine

3-[4-[[3-methoxy-2-(3-methylbutoxy)phenyl]methyl]piperazin-1-yl]propan-1-amine (PubChem CID 54855901) has the molecular formula C20H35N3O2 and a molecular weight of 349.52 g/mol. Its IUPAC name is 3-[4-[[3-methoxy-2-(3-methylbutoxy)phenyl]methyl]piperazin-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[4-[[3-methoxy-2-(3-methylbutoxy)phenyl]methyl]piperazin-1-yl]propan-1-amine
PubChem CID54855901
Molecular FormulaC20H35N3O2
Molecular Weight349.52 g/mol
Exact Mass349.27
IUPAC Name3-[4-[[3-methoxy-2-(3-methylbutoxy)phenyl]methyl]piperazin-1-yl]propan-1-amine
SMILESCOc1cccc(CN2CCN(CCCN)CC2)c1OCCC(C)C
InChIInChI=1S/C20H35N3O2/c1-17(2)8-15-25-20-18(6-4-7-19(20)24-3)16-23-13-11-22(12-14-23)10-5-9-21/h4,6-7,17H,5,8-16,21H2,1-3H3
InChIKeyBGCQWFOIAUEQJS-UHFFFAOYSA-N
XLogP2.59
TPSA50.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[(3-methoxy-2-propoxyphenyl)methyl]piperazin-1-yl]propan-1-amine
CID 54856112
3-[4-[[2-(2-ethoxyethoxy)-3-methoxyphenyl]methyl]piperazin-1-yl]propan-1-amine
CID 54855920
3-[4-[[3,5-dimethoxy-4-(3-methylbutoxy)phenyl]methyl]piperazin-1-yl]propan-1-amine
CID 54856520
[3-methoxy-2-(3-methylbutoxy)phenyl]methanamine
CID 43471421
4-[4-[(2-fluoro-3-methoxyphenyl)methyl]piperazin-1-yl]butan-1-amine
CID 104791362
1-[3-methoxy-2-(3-methylbutoxy)phenyl]propan-2-amine
CID 60907892
N-[[3-methoxy-2-(3-methylbutoxy)phenyl]methyl]propan-2-amine
CID 43472032
1-[3-(2,6-dimethoxyphenoxy)propyl]-4-methylpiperazine
CID 91276351
N-[[3-methoxy-2-(3-methylbutoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 54847891
3-[4-[[3-methoxy-2-(3-phenylpropoxy)phenyl]methyl]piperazin-1-yl]propanenitrile
CID 54856274
2-[3-methoxy-2-(2-piperidin-1-ylethoxy)phenyl]ethanamine
CID 22680917
3-[4-[(2-decoxyphenyl)methyl]piperazin-1-yl]propan-1-amine
CID 54856258

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-methoxy-2-(3-methylbutoxy)phenyl]methyl]piperazin-1-yl]propan-1-amine?
The IUPAC name of 3-[4-[[3-methoxy-2-(3-methylbutoxy)phenyl]methyl]piperazin-1-yl]propan-1-amine (CID 54855901) is 3-[4-[[3-methoxy-2-(3-methylbutoxy)phenyl]methyl]piperazin-1-yl]propan-1-amine.
What is the SMILES notation for 3-[4-[[3-methoxy-2-(3-methylbutoxy)phenyl]methyl]piperazin-1-yl]propan-1-amine?
The canonical SMILES for 3-[4-[[3-methoxy-2-(3-methylbutoxy)phenyl]methyl]piperazin-1-yl]propan-1-amine is COc1cccc(CN2CCN(CCCN)CC2)c1OCCC(C)C.
What is the InChIKey of 3-[4-[[3-methoxy-2-(3-methylbutoxy)phenyl]methyl]piperazin-1-yl]propan-1-amine?
The InChIKey is BGCQWFOIAUEQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N3O2/c1-17(2)8-15-25-20-18(6-4-7-19(20)24-3)16-23-13-11-22(12-14-23)10-5-9-21/h4,6-7,17H,5,8-16,21H2,1-3H3.
What are the key properties of 3-[4-[[3-methoxy-2-(3-methylbutoxy)phenyl]methyl]piperazin-1-yl]propan-1-amine?
3-[4-[[3-methoxy-2-(3-methylbutoxy)phenyl]methyl]piperazin-1-yl]propan-1-amine has a molecular weight of 349.52 g/mol, XLogP of 2.59, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-methoxy-2-(3-methylbutoxy)phenyl]methyl]piperazin-1-yl]propan-1-amine is sourced from PubChem (CID 54855901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).