N-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]ethanamine

C16H24N2O2 — CID 80550714

IUPACN-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]ethanamine
SMILESCCNCC1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C16H24N2O2/c1-2-17-10-13-5-7-18(8-6-13)11-14-3-4-15-16(9-14)20-12-19-15/h3-4,9,13,17H,2,5-8,10-12H2,1H3
InChIKeyVADQITXNVRZDQY-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.24
Rot. Bonds5

About N-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]ethanamine

N-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]ethanamine (PubChem CID 80550714) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is N-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]ethanamine
PubChem CID80550714
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC NameN-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]ethanamine
SMILESCCNCC1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C16H24N2O2/c1-2-17-10-13-5-7-18(8-6-13)11-14-3-4-15-16(9-14)20-12-19-15/h3-4,9,13,17H,2,5-8,10-12H2,1H3
InChIKeyVADQITXNVRZDQY-UHFFFAOYSA-N
XLogP2.24
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-(ethylaminomethyl)piperidin-1-yl]methyl]-N,N-dimethylaniline
CID 54793610
1-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carbaldehyde
CID 62655732
N-(1,3-benzodioxol-5-ylmethyl)-1-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methanamine
CID 155557524
2-chloro-4-[[4-(ethylaminomethyl)piperidin-1-yl]methyl]phenol
CID 80550899
[1-(1,3-benzodioxol-5-ylmethyl)pyrrolidin-3-yl]methanamine
CID 22115337
1-(1,3-benzodioxol-5-ylmethyl)-3-[(1-benzylpiperidin-4-yl)methyl]-1-methylurea
CID 47873977
N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119927879
1,3-benzodioxol-5-yl-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80546008
4-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-2-ethoxyphenol
CID 1377058
1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxypiperazine
CID 130380752
2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]acetic acid
CID 79609676
1-(1,3-benzodioxol-5-ylmethyl)azepane
CID 765340

Frequently Asked Questions

What is the IUPAC name of N-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]ethanamine?
The IUPAC name of N-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]ethanamine (CID 80550714) is N-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]ethanamine is CCNCC1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of N-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]ethanamine?
The InChIKey is VADQITXNVRZDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-2-17-10-13-5-7-18(8-6-13)11-14-3-4-15-16(9-14)20-12-19-15/h3-4,9,13,17H,2,5-8,10-12H2,1H3.
What are the key properties of N-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]ethanamine?
N-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]ethanamine has a molecular weight of 276.38 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]methyl]ethanamine is sourced from PubChem (CID 80550714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).