N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2-ethylhexan-1-amine

C16H24ClNO2 — CID 43216994

IUPACN-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2-ethylhexan-1-amine
SMILESCCCCC(CC)CNCc1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C16H24ClNO2/c1-3-5-6-12(4-2)9-18-10-13-7-14(17)16-15(8-13)19-11-20-16/h7-8,12,18H,3-6,9-11H2,1-2H3
InChIKeyGCPLWNUNSVBVSC-UHFFFAOYSA-N
MW297.83 g/mol
LogP4.37
Rot. Bonds8

About N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2-ethylhexan-1-amine

N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2-ethylhexan-1-amine (PubChem CID 43216994) 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]-2-ethylhexan-1-amine.

Molecular Properties

Compound NameN-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2-ethylhexan-1-amine
PubChem CID43216994
Molecular FormulaC16H24ClNO2
Molecular Weight297.83 g/mol
Exact Mass297.15
IUPAC NameN-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2-ethylhexan-1-amine
SMILESCCCCC(CC)CNCc1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C16H24ClNO2/c1-3-5-6-12(4-2)9-18-10-13-7-14(17)16-15(8-13)19-11-20-16/h7-8,12,18H,3-6,9-11H2,1-2H3
InChIKeyGCPLWNUNSVBVSC-UHFFFAOYSA-N
XLogP4.37
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.83
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]octan-1-amine
CID 78911417
3-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]pentan-1-ol
CID 115689768
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylpropan-1-amine
CID 43087517
1-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]-2-methylpentan-2-ol
CID 106290858
1-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 54913380
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(4-methylcyclohexyl)methanamine
CID 63464221
N-butan-2-yl-3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanamide
CID 61021965
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
(1S)-N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(furan-2-yl)ethanamine
CID 81402685
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-chloro-4-fluorophenyl)methanamine
CID 62539077
1-(7-chloro-1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]methanamine
CID 61350794

Frequently Asked Questions

What is the IUPAC name of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2-ethylhexan-1-amine?
The IUPAC name of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2-ethylhexan-1-amine (CID 43216994) is N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2-ethylhexan-1-amine.
What is the SMILES notation for N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2-ethylhexan-1-amine?
The canonical SMILES for N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2-ethylhexan-1-amine is CCCCC(CC)CNCc1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2-ethylhexan-1-amine?
The InChIKey is GCPLWNUNSVBVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO2/c1-3-5-6-12(4-2)9-18-10-13-7-14(17)16-15(8-13)19-11-20-16/h7-8,12,18H,3-6,9-11H2,1-2H3.
What are the key properties of N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2-ethylhexan-1-amine?
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2-ethylhexan-1-amine has a molecular weight of 297.83 g/mol, XLogP of 4.37, 8 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]-2-ethylhexan-1-amine is sourced from PubChem (CID 43216994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).