N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]octan-1-amine

C16H24ClNO2 — CID 78911417

IUPACN-[(7-chloro-1,3-benzodioxol-5-yl)methyl]octan-1-amine
SMILESCCCCCCCCNCc1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C16H24ClNO2/c1-2-3-4-5-6-7-8-18-11-13-9-14(17)16-15(10-13)19-12-20-16/h9-10,18H,2-8,11-12H2,1H3
InChIKeyDDVJQMUNTBXVCV-UHFFFAOYSA-N
MW297.83 g/mol
LogP4.52
Rot. Bonds9

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

N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]octan-1-amine (PubChem CID 78911417) has the molecular formula C16H24ClNO2 and a molecular weight of 297.83 g/mol. Its IUPAC name is N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]octan-1-amine.

Molecular Properties

Compound NameN-[(7-chloro-1,3-benzodioxol-5-yl)methyl]octan-1-amine
PubChem CID78911417
Molecular FormulaC16H24ClNO2
Molecular Weight297.83 g/mol
Exact Mass297.15
IUPAC NameN-[(7-chloro-1,3-benzodioxol-5-yl)methyl]octan-1-amine
SMILESCCCCCCCCNCc1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C16H24ClNO2/c1-2-3-4-5-6-7-8-18-11-13-9-14(17)16-15(10-13)19-12-20-16/h9-10,18H,2-8,11-12H2,1H3
InChIKeyDDVJQMUNTBXVCV-UHFFFAOYSA-N
XLogP4.52
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.83
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]hexan-1-amine
CID 43217140
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-3-(2-methoxyethoxy)propan-1-amine
CID 43217196
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2-ethylhexan-1-amine
CID 43216994
2-[3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propoxy]ethanol
CID 106309295
3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoic acid
CID 43143716
N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]heptane-1,7-diamine
CID 53484108
1-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-2-methylpentan-2-ol
CID 106290858
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2-cyclopentyloxyethanamine
CID 63825313
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-3-methoxypropan-1-amine
CID 43087482
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(4-methylcyclohexyl)methanamine
CID 63464221
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
CID 114515128
N-butan-2-yl-3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanamide
CID 61021965

Frequently Asked Questions

What is the IUPAC name of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]octan-1-amine?
The IUPAC name of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]octan-1-amine (CID 78911417) is N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]octan-1-amine.
What is the SMILES notation for N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]octan-1-amine?
The canonical SMILES for N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]octan-1-amine is CCCCCCCCNCc1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]octan-1-amine?
The InChIKey is DDVJQMUNTBXVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO2/c1-2-3-4-5-6-7-8-18-11-13-9-14(17)16-15(10-13)19-12-20-16/h9-10,18H,2-8,11-12H2,1H3.
What are the key properties of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]octan-1-amine?
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]octan-1-amine has a molecular weight of 297.83 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]octan-1-amine is sourced from PubChem (CID 78911417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).