N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2,4,4-trimethylpentan-2-amine

C17H27NO3 — CID 115581271

IUPACN-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2,4,4-trimethylpentan-2-amine
SMILESCOc1cc(CNC(C)(C)CC(C)(C)C)cc2c1OCO2
InChIInChI=1S/C17H27NO3/c1-16(2,3)10-17(4,5)18-9-12-7-13(19-6)15-14(8-12)20-11-21-15/h7-8,18H,9-11H2,1-6H3
InChIKeyYPAAJJFQHSNSBK-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.73
Rot. Bonds5

About N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2,4,4-trimethylpentan-2-amine

N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2,4,4-trimethylpentan-2-amine (PubChem CID 115581271) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2,4,4-trimethylpentan-2-amine.

Molecular Properties

Compound NameN-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2,4,4-trimethylpentan-2-amine
PubChem CID115581271
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC NameN-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2,4,4-trimethylpentan-2-amine
SMILESCOc1cc(CNC(C)(C)CC(C)(C)C)cc2c1OCO2
InChIInChI=1S/C17H27NO3/c1-16(2,3)10-17(4,5)18-9-12-7-13(19-6)15-14(8-12)20-11-21-15/h7-8,18H,9-11H2,1-6H3
InChIKeyYPAAJJFQHSNSBK-UHFFFAOYSA-N
XLogP3.73
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2,2-dimethylpropan-1-amine
CID 115592517
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2,2-dimethylbutan-1-amine
CID 103460586
N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine
CID 134686709
N'-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N,N,2,2-tetramethylpropane-1,3-diamine
CID 60590100
3-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-2,2-dimethylpropan-1-ol
CID 115745067
N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]heptane-1,7-diamine
CID 53484108
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylbutan-2-amine
CID 113218807
2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]ethanol
CID 115572492
cis-(1R,2S)-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-methylcyclopropan-1-amine
CID 124542831
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-en-1-amine
CID 115572023
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methylsulfanylaniline
CID 115585072
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2,2-dimethylpropan-1-amine
CID 61166639

Frequently Asked Questions

What is the IUPAC name of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2,4,4-trimethylpentan-2-amine?
The IUPAC name of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2,4,4-trimethylpentan-2-amine (CID 115581271) is N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2,4,4-trimethylpentan-2-amine.
What is the SMILES notation for N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2,4,4-trimethylpentan-2-amine?
The canonical SMILES for N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2,4,4-trimethylpentan-2-amine is COc1cc(CNC(C)(C)CC(C)(C)C)cc2c1OCO2.
What is the InChIKey of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2,4,4-trimethylpentan-2-amine?
The InChIKey is YPAAJJFQHSNSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-16(2,3)10-17(4,5)18-9-12-7-13(19-6)15-14(8-12)20-11-21-15/h7-8,18H,9-11H2,1-6H3.
What are the key properties of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2,4,4-trimethylpentan-2-amine?
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2,4,4-trimethylpentan-2-amine has a molecular weight of 293.41 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2,4,4-trimethylpentan-2-amine is sourced from PubChem (CID 115581271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).