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

C16H25NO3 — CID 115644476

IUPACN-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-methylhexan-1-amine
SMILESCOc1cc(CNCCCCC(C)C)cc2c1OCO2
InChIInChI=1S/C16H25NO3/c1-12(2)6-4-5-7-17-10-13-8-14(18-3)16-15(9-13)19-11-20-16/h8-9,12,17H,4-7,10-11H2,1-3H3
InChIKeyGGUSZOMHEWAZKQ-UHFFFAOYSA-N
MW279.38 g/mol
LogP3.34
Rot. Bonds8

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

N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-methylhexan-1-amine (PubChem CID 115644476) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-methylhexan-1-amine.

Molecular Properties

Compound NameN-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-methylhexan-1-amine
PubChem CID115644476
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC NameN-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-methylhexan-1-amine
SMILESCOc1cc(CNCCCCC(C)C)cc2c1OCO2
InChIInChI=1S/C16H25NO3/c1-12(2)6-4-5-7-17-10-13-8-14(18-3)16-15(9-13)19-11-20-16/h8-9,12,17H,4-7,10-11H2,1-3H3
InChIKeyGGUSZOMHEWAZKQ-UHFFFAOYSA-N
XLogP3.34
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.34
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,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]heptane-1,7-diamine
CID 53484108
N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine
CID 134686709
4-methoxy-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]butan-1-amine
CID 115608350
5-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-2-methylpentan-1-ol
CID 103859589
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-5-methylhexan-1-amine
CID 115324956
2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]ethanol
CID 115572492
N',N'-diethyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]ethane-1,2-diamine
CID 115574436
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]prop-2-en-1-amine
CID 115572023
N-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]-2-methylpropan-1-amine
CID 113480979
N'-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]propane-1,3-diamine
CID 60894834
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]-3-methylbutan-2-amine
CID 113218807

Frequently Asked Questions

What is the IUPAC name of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-methylhexan-1-amine?
The IUPAC name of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-methylhexan-1-amine (CID 115644476) is N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-methylhexan-1-amine.
What is the SMILES notation for N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-methylhexan-1-amine?
The canonical SMILES for N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-methylhexan-1-amine is COc1cc(CNCCCCC(C)C)cc2c1OCO2.
What is the InChIKey of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-methylhexan-1-amine?
The InChIKey is GGUSZOMHEWAZKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-12(2)6-4-5-7-17-10-13-8-14(18-3)16-15(9-13)19-11-20-16/h8-9,12,17H,4-7,10-11H2,1-3H3.
What are the key properties of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-methylhexan-1-amine?
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-5-methylhexan-1-amine has a molecular weight of 279.38 g/mol, XLogP of 3.34, 8 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]-5-methylhexan-1-amine is sourced from PubChem (CID 115644476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).