N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-ethoxy-2,2-dimethylcyclobutan-1-amine

C17H25NO3 — CID 64850341

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-3-ethoxy-2,2-dimethylcyclobutan-1-amine
SMILESCCOC1CC(NC(C)c2ccc3c(c2)OCO3)C1(C)C
InChIInChI=1S/C17H25NO3/c1-5-19-16-9-15(17(16,3)4)18-11(2)12-6-7-13-14(8-12)21-10-20-13/h6-8,11,15-16,18H,5,9-10H2,1-4H3
InChIKeyPHZMSIINUXXLDB-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.27
Rot. Bonds5

About N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-ethoxy-2,2-dimethylcyclobutan-1-amine

N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-ethoxy-2,2-dimethylcyclobutan-1-amine (PubChem CID 64850341) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-ethoxy-2,2-dimethylcyclobutan-1-amine.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-3-ethoxy-2,2-dimethylcyclobutan-1-amine
PubChem CID64850341
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-3-ethoxy-2,2-dimethylcyclobutan-1-amine
SMILESCCOC1CC(NC(C)c2ccc3c(c2)OCO3)C1(C)C
InChIInChI=1S/C17H25NO3/c1-5-19-16-9-15(17(16,3)4)18-11(2)12-6-7-13-14(8-12)21-10-20-13/h6-8,11,15-16,18H,5,9-10H2,1-4H3
InChIKeyPHZMSIINUXXLDB-UHFFFAOYSA-N
XLogP3.27
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(4-chlorophenyl)ethyl]-3-ethoxy-2,2-dimethylcyclobutan-1-amine
CID 64688345
3-ethoxy-N-[1-(furan-3-yl)ethyl]-2,2-dimethylcyclobutan-1-amine
CID 103784928
3-ethoxy-2,2-dimethyl-N-[(1R)-1-pyridin-4-ylethyl]cyclobutan-1-amine
CID 81406092
3-ethoxy-2,2-dimethyl-N-[1-(3-nitrophenyl)ethyl]cyclobutan-1-amine
CID 64851923
N-(3-ethoxy-2,2-dimethylcyclobutyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 64850321
N-[1-(2,5-dimethylphenyl)ethyl]-3-ethoxy-2,2-dimethylcyclobutan-1-amine
CID 64852507
3-ethoxy-2,2-dimethyl-N-[(1R)-1-pyridin-2-ylethyl]cyclobutan-1-amine
CID 81401968
3-ethoxy-2,2-dimethyl-N-[1-(2-methylphenyl)ethyl]cyclobutan-1-amine
CID 64852089
1-(1,3-benzodioxol-5-yl)-N-(cyclobutylmethyl)ethanamine
CID 43298420
N-[1-(1,3-benzodioxol-5-yl)ethyl]cyclopentanamine
CID 43190395
2-[(3-ethoxy-2,2-dimethylcyclobutyl)amino]-N,N-diethylpropanamide
CID 64688946
N-[1-(1,3-benzodioxol-5-yl)ethyl]cyclohexanamine
CID 43189952

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-ethoxy-2,2-dimethylcyclobutan-1-amine?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-ethoxy-2,2-dimethylcyclobutan-1-amine (CID 64850341) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-ethoxy-2,2-dimethylcyclobutan-1-amine.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-ethoxy-2,2-dimethylcyclobutan-1-amine?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-ethoxy-2,2-dimethylcyclobutan-1-amine is CCOC1CC(NC(C)c2ccc3c(c2)OCO3)C1(C)C.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-ethoxy-2,2-dimethylcyclobutan-1-amine?
The InChIKey is PHZMSIINUXXLDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-5-19-16-9-15(17(16,3)4)18-11(2)12-6-7-13-14(8-12)21-10-20-13/h6-8,11,15-16,18H,5,9-10H2,1-4H3.
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-ethoxy-2,2-dimethylcyclobutan-1-amine?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-ethoxy-2,2-dimethylcyclobutan-1-amine has a molecular weight of 291.39 g/mol, XLogP of 3.27, 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-yl)ethyl]-3-ethoxy-2,2-dimethylcyclobutan-1-amine is sourced from PubChem (CID 64850341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).