N-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]-2-methylpropan-1-amine

C14H21NO3 — CID 113480979

IUPACN-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]-2-methylpropan-1-amine
SMILESCOc1cc(CCNCC(C)C)cc2c1OCO2
InChIInChI=1S/C14H21NO3/c1-10(2)8-15-5-4-11-6-12(16-3)14-13(7-11)17-9-18-14/h6-7,10,15H,4-5,8-9H2,1-3H3
InChIKeyAQFNACXIFOUFGJ-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.21
Rot. Bonds6

About N-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]-2-methylpropan-1-amine

N-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]-2-methylpropan-1-amine (PubChem CID 113480979) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is N-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]-2-methylpropan-1-amine
PubChem CID113480979
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC NameN-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]-2-methylpropan-1-amine
SMILESCOc1cc(CCNCC(C)C)cc2c1OCO2
InChIInChI=1S/C14H21NO3/c1-10(2)8-15-5-4-11-6-12(16-3)14-13(7-11)17-9-18-14/h6-7,10,15H,4-5,8-9H2,1-3H3
InChIKeyAQFNACXIFOUFGJ-UHFFFAOYSA-N
XLogP2.21
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.21
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-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-methylhexan-1-amine
CID 115644476
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]-2-(1,3-thiazol-4-yl)ethanamine
CID 115639078
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
4-(7-methoxy-1,3-benzodioxol-5-yl)butanal
CID 158241343
5-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-2-methylpentan-1-ol
CID 103859589
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2,2-dimethylpropan-1-amine
CID 115592517
N',N'-diethyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]ethane-1,2-diamine
CID 115574436
4-methoxy-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]butan-1-amine
CID 115608350
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-en-1-amine
CID 115572023

Frequently Asked Questions

What is the IUPAC name of N-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]-2-methylpropan-1-amine?
The IUPAC name of N-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]-2-methylpropan-1-amine (CID 113480979) is N-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]-2-methylpropan-1-amine is COc1cc(CCNCC(C)C)cc2c1OCO2.
What is the InChIKey of N-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]-2-methylpropan-1-amine?
The InChIKey is AQFNACXIFOUFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-10(2)8-15-5-4-11-6-12(16-3)14-13(7-11)17-9-18-14/h6-7,10,15H,4-5,8-9H2,1-3H3.
What are the key properties of N-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]-2-methylpropan-1-amine?
N-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]-2-methylpropan-1-amine has a molecular weight of 251.33 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]-2-methylpropan-1-amine is sourced from PubChem (CID 113480979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).