N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,3-dimethylbutan-2-amine

C16H25NO3 — CID 115623172

IUPACN-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,3-dimethylbutan-2-amine
SMILESCOc1cc(CNC(C)C(C)(C)C)cc2c1OCCO2
InChIInChI=1S/C16H25NO3/c1-11(16(2,3)4)17-10-12-8-13(18-5)15-14(9-12)19-6-7-20-15/h8-9,11,17H,6-7,10H2,1-5H3
InChIKeyJEEGXTHQXOGMQD-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.99
Rot. Bonds4

About N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,3-dimethylbutan-2-amine

N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,3-dimethylbutan-2-amine (PubChem CID 115623172) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,3-dimethylbutan-2-amine.

Molecular Properties

Compound NameN-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,3-dimethylbutan-2-amine
PubChem CID115623172
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC NameN-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,3-dimethylbutan-2-amine
SMILESCOc1cc(CNC(C)C(C)(C)C)cc2c1OCCO2
InChIInChI=1S/C16H25NO3/c1-11(16(2,3)4)17-10-12-8-13(18-5)15-14(9-12)19-6-7-20-15/h8-9,11,17H,6-7,10H2,1-5H3
InChIKeyJEEGXTHQXOGMQD-UHFFFAOYSA-N
XLogP2.99
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]propan-2-amine
CID 60657642
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,2-dimethylpropan-1-amine
CID 61166639
(1R)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridin-4-ylethanamine
CID 95586358
1-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 32669709
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(1,3-thiazol-2-yl)ethanamine
CID 63598633
(1R)-1-(3,4-difluorophenyl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine
CID 41117256
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-thiophen-3-ylethanamine
CID 62841336
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylbutan-2-amine
CID 113218807
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-naphthalen-1-ylethanamine
CID 60590247
(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]ethanamine
CID 94600233
4-chloro-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]aniline
CID 60792939
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methylsulfanylbutan-1-amine
CID 115604427

Frequently Asked Questions

What is the IUPAC name of N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,3-dimethylbutan-2-amine?
The IUPAC name of N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,3-dimethylbutan-2-amine (CID 115623172) is N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,3-dimethylbutan-2-amine.
What is the SMILES notation for N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,3-dimethylbutan-2-amine?
The canonical SMILES for N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,3-dimethylbutan-2-amine is COc1cc(CNC(C)C(C)(C)C)cc2c1OCCO2.
What is the InChIKey of N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,3-dimethylbutan-2-amine?
The InChIKey is JEEGXTHQXOGMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-11(16(2,3)4)17-10-12-8-13(18-5)15-14(9-12)19-6-7-20-15/h8-9,11,17H,6-7,10H2,1-5H3.
What are the key properties of N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,3-dimethylbutan-2-amine?
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,3-dimethylbutan-2-amine has a molecular weight of 279.38 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3,3-dimethylbutan-2-amine is sourced from PubChem (CID 115623172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).