N-(1,3-benzodioxol-4-ylmethyl)-1-(4-ethylcyclohexyl)methanamine

C17H25NO2 — CID 63451647

IUPACN-(1,3-benzodioxol-4-ylmethyl)-1-(4-ethylcyclohexyl)methanamine
SMILESCCC1CCC(CNCc2cccc3c2OCO3)CC1
InChIInChI=1S/C17H25NO2/c1-2-13-6-8-14(9-7-13)10-18-11-15-4-3-5-16-17(15)20-12-19-16/h3-5,13-14,18H,2,6-12H2,1H3
InChIKeyIPZIRRXTKQYWCF-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.72
Rot. Bonds5

About N-(1,3-benzodioxol-4-ylmethyl)-1-(4-ethylcyclohexyl)methanamine

N-(1,3-benzodioxol-4-ylmethyl)-1-(4-ethylcyclohexyl)methanamine (PubChem CID 63451647) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-1-(4-ethylcyclohexyl)methanamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-1-(4-ethylcyclohexyl)methanamine
PubChem CID63451647
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-1-(4-ethylcyclohexyl)methanamine
SMILESCCC1CCC(CNCc2cccc3c2OCO3)CC1
InChIInChI=1S/C17H25NO2/c1-2-13-6-8-14(9-7-13)10-18-11-15-4-3-5-16-17(15)20-12-19-16/h3-5,13-14,18H,2,6-12H2,1H3
InChIKeyIPZIRRXTKQYWCF-UHFFFAOYSA-N
XLogP3.72
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)methanamine
CID 43583314
N-(1,3-benzodioxol-4-ylmethyl)-1-(1-ethylpyrrolidin-3-yl)methanamine
CID 60855681
N-(1,3-benzodioxol-4-ylmethyl)-1-(thiolan-3-yl)methanamine
CID 107131932
(2S)-1-[4-[(1,3-benzodioxol-4-ylmethylamino)methyl]piperidin-1-yl]propan-2-ol
CID 95275018
3-[[(4-ethylcyclohexyl)methylamino]methyl]benzene-1,2-diol
CID 61317881
1-(1,3-benzodioxol-4-yl)-N-ethoxymethanamine
CID 82710463
N-(1,3-benzodioxol-4-ylmethyl)-1-[(6R)-3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine
CID 95979112
2-(1,3-benzodioxol-4-ylmethylamino)-1-cyclopropylethanol
CID 55172551
N-(1,3-benzodioxol-4-ylmethyl)-1-[2-(4-ethylpiperidin-1-yl)-4-pyridinyl]methanamine
CID 163366697
N-[(2-bromophenyl)methyl]-1-(4-ethylcyclohexyl)methanamine
CID 63451692
N-(1,3-benzodioxol-4-ylmethyl)-3-methylbut-3-en-1-amine
CID 114472123
N-(1,3-benzodioxol-4-ylmethyl)-1-(2,3-dihydro-1-benzofuran-3-yl)methanamine
CID 79218764

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-1-(4-ethylcyclohexyl)methanamine?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-1-(4-ethylcyclohexyl)methanamine (CID 63451647) is N-(1,3-benzodioxol-4-ylmethyl)-1-(4-ethylcyclohexyl)methanamine.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-1-(4-ethylcyclohexyl)methanamine?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-1-(4-ethylcyclohexyl)methanamine is CCC1CCC(CNCc2cccc3c2OCO3)CC1.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-1-(4-ethylcyclohexyl)methanamine?
The InChIKey is IPZIRRXTKQYWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-2-13-6-8-14(9-7-13)10-18-11-15-4-3-5-16-17(15)20-12-19-16/h3-5,13-14,18H,2,6-12H2,1H3.
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-1-(4-ethylcyclohexyl)methanamine?
N-(1,3-benzodioxol-4-ylmethyl)-1-(4-ethylcyclohexyl)methanamine has a molecular weight of 275.39 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-4-ylmethyl)-1-(4-ethylcyclohexyl)methanamine is sourced from PubChem (CID 63451647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).