N-(1,3-benzodioxol-4-ylmethyl)-2-propan-2-yloxyethanamine

C13H19NO3 — CID 54957908

IUPACN-(1,3-benzodioxol-4-ylmethyl)-2-propan-2-yloxyethanamine
SMILESCC(C)OCCNCc1cccc2c1OCO2
InChIInChI=1S/C13H19NO3/c1-10(2)15-7-6-14-8-11-4-3-5-12-13(11)17-9-16-12/h3-5,10,14H,6-9H2,1-2H3
InChIKeyILLMNXGYBUNXBX-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.93
Rot. Bonds6

About N-(1,3-benzodioxol-4-ylmethyl)-2-propan-2-yloxyethanamine

N-(1,3-benzodioxol-4-ylmethyl)-2-propan-2-yloxyethanamine (PubChem CID 54957908) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is N-(1,3-benzodioxol-4-ylmethyl)-2-propan-2-yloxyethanamine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-4-ylmethyl)-2-propan-2-yloxyethanamine
PubChem CID54957908
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC NameN-(1,3-benzodioxol-4-ylmethyl)-2-propan-2-yloxyethanamine
SMILESCC(C)OCCNCc1cccc2c1OCO2
InChIInChI=1S/C13H19NO3/c1-10(2)15-7-6-14-8-11-4-3-5-12-13(11)17-9-16-12/h3-5,10,14H,6-9H2,1-2H3
InChIKeyILLMNXGYBUNXBX-UHFFFAOYSA-N
XLogP1.93
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.93
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

N'-(1,3-benzodioxol-4-ylmethyl)ethane-1,2-diamine
CID 60888930
5-(1,3-benzodioxol-4-ylmethylamino)-2-methylpentan-1-ol
CID 103859505
N-(1,3-benzodioxol-4-ylmethyl)-3-methylbut-3-en-1-amine
CID 114472123
N-(1,3-benzodioxol-4-ylmethyl)-2-methylsulfanylpropan-1-amine
CID 115757681
2-[(2-propan-2-yloxyethylamino)methyl]phenol
CID 104588313
N-[(2-methylphenyl)methyl]-2-propan-2-yloxyethanamine
CID 60695109
N-(1,3-benzodioxol-4-ylmethyl)-N'-ethyl-N'-propylethane-1,2-diamine
CID 103720806
2-(1,3-benzodioxol-4-ylmethylamino)-N-propan-2-ylacetamide
CID 43583994
1-[(1,3-benzodioxol-4-ylmethylamino)methyl]-N,N-dimethylcyclobutan-1-amine
CID 105415496
1-(1,3-benzodioxol-4-yl)-N-ethoxymethanamine
CID 82710463
(2R)-2-(1,3-benzodioxol-4-ylmethylamino)propan-1-ol
CID 93187645
N-(1,3-benzodioxol-4-ylmethyl)-3,3-dimethylbutan-2-amine
CID 115623154

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-2-propan-2-yloxyethanamine?
The IUPAC name of N-(1,3-benzodioxol-4-ylmethyl)-2-propan-2-yloxyethanamine (CID 54957908) is N-(1,3-benzodioxol-4-ylmethyl)-2-propan-2-yloxyethanamine.
What is the SMILES notation for N-(1,3-benzodioxol-4-ylmethyl)-2-propan-2-yloxyethanamine?
The canonical SMILES for N-(1,3-benzodioxol-4-ylmethyl)-2-propan-2-yloxyethanamine is CC(C)OCCNCc1cccc2c1OCO2.
What is the InChIKey of N-(1,3-benzodioxol-4-ylmethyl)-2-propan-2-yloxyethanamine?
The InChIKey is ILLMNXGYBUNXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-10(2)15-7-6-14-8-11-4-3-5-12-13(11)17-9-16-12/h3-5,10,14H,6-9H2,1-2H3.
What are the key properties of N-(1,3-benzodioxol-4-ylmethyl)-2-propan-2-yloxyethanamine?
N-(1,3-benzodioxol-4-ylmethyl)-2-propan-2-yloxyethanamine has a molecular weight of 237.30 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-4-ylmethyl)-2-propan-2-yloxyethanamine is sourced from PubChem (CID 54957908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).