1-(7-chloro-1,3-benzodioxol-5-yl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine

C14H18ClNO4 — CID 104759652

IUPAC1-(7-chloro-1,3-benzodioxol-5-yl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine
SMILESCOC1(CNCc2cc(Cl)c3c(c2)OCO3)CCOC1
InChIInChI=1S/C14H18ClNO4/c1-17-14(2-3-18-8-14)7-16-6-10-4-11(15)13-12(5-10)19-9-20-13/h4-5,16H,2-3,6-9H2,1H3
InChIKeyKIBJZXPKAXDNBV-UHFFFAOYSA-N
MW299.75 g/mol
LogP1.96
Rot. Bonds5

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

1-(7-chloro-1,3-benzodioxol-5-yl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine (PubChem CID 104759652) has the molecular formula C14H18ClNO4 and a molecular weight of 299.75 g/mol. Its IUPAC name is 1-(7-chloro-1,3-benzodioxol-5-yl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(7-chloro-1,3-benzodioxol-5-yl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine
PubChem CID104759652
Molecular FormulaC14H18ClNO4
Molecular Weight299.75 g/mol
Exact Mass299.09
IUPAC Name1-(7-chloro-1,3-benzodioxol-5-yl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine
SMILESCOC1(CNCc2cc(Cl)c3c(c2)OCO3)CCOC1
InChIInChI=1S/C14H18ClNO4/c1-17-14(2-3-18-8-14)7-16-6-10-4-11(15)13-12(5-10)19-9-20-13/h4-5,16H,2-3,6-9H2,1H3
InChIKeyKIBJZXPKAXDNBV-UHFFFAOYSA-N
XLogP1.96
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-bromo-3-chlorophenyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine
CID 103581860
N-[(3-methoxyoxolan-3-yl)methyl]-1-(3,4,5-trifluorophenyl)methanamine
CID 104705112
1-[[(7-chloro-1,3-benzodioxol-5-yl)methylamino]methyl]cycloheptan-1-ol
CID 65123381
1-(2-chloro-5-fluorophenyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine
CID 102615943
N-[(3-methoxyoxolan-3-yl)methyl]-1-(4-trimethylsilylphenyl)methanamine
CID 103438062
1-(3,4-dibromophenyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine
CID 113443345
1-(3-chloro-2-fluorophenyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine
CID 104704871
1-[3-(methoxymethyl)phenyl]-N-[(3-methoxyoxolan-3-yl)methyl]methanamine
CID 104704964
N-[(3-methoxyoxolan-3-yl)methyl]-1-[4-(2-methylpropyl)phenyl]methanamine
CID 104705116
1-(4-cyclopropylphenyl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine
CID 104759669
4-[[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]methyl]oxan-4-ol
CID 78928490
N-[(3-methoxyoxolan-3-yl)methyl]-1-(1H-pyrrol-3-yl)methanamine
CID 104704966

Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-1,3-benzodioxol-5-yl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine?
The IUPAC name of 1-(7-chloro-1,3-benzodioxol-5-yl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine (CID 104759652) is 1-(7-chloro-1,3-benzodioxol-5-yl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine.
What is the SMILES notation for 1-(7-chloro-1,3-benzodioxol-5-yl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine?
The canonical SMILES for 1-(7-chloro-1,3-benzodioxol-5-yl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine is COC1(CNCc2cc(Cl)c3c(c2)OCO3)CCOC1.
What is the InChIKey of 1-(7-chloro-1,3-benzodioxol-5-yl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine?
The InChIKey is KIBJZXPKAXDNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4/c1-17-14(2-3-18-8-14)7-16-6-10-4-11(15)13-12(5-10)19-9-20-13/h4-5,16H,2-3,6-9H2,1H3.
What are the key properties of 1-(7-chloro-1,3-benzodioxol-5-yl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine?
1-(7-chloro-1,3-benzodioxol-5-yl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine has a molecular weight of 299.75 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-1,3-benzodioxol-5-yl)-N-[(3-methoxyoxolan-3-yl)methyl]methanamine is sourced from PubChem (CID 104759652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).