1-(7-chloro-1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]methanamine

C13H14ClN3O2 — CID 61350794

IUPAC1-(7-chloro-1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]methanamine
SMILESCn1cc(CNCc2cc(Cl)c3c(c2)OCO3)cn1
InChIInChI=1S/C13H14ClN3O2/c1-17-7-10(6-16-17)5-15-4-9-2-11(14)13-12(3-9)18-8-19-13/h2-3,6-7,15H,4-5,8H2,1H3
InChIKeyMJABAMKOTYBMOH-UHFFFAOYSA-N
MW279.73 g/mol
LogP2.09
Rot. Bonds4

About 1-(7-chloro-1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]methanamine

1-(7-chloro-1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]methanamine (PubChem CID 61350794) has the molecular formula C13H14ClN3O2 and a molecular weight of 279.73 g/mol. Its IUPAC name is 1-(7-chloro-1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(7-chloro-1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]methanamine
PubChem CID61350794
Molecular FormulaC13H14ClN3O2
Molecular Weight279.73 g/mol
Exact Mass279.08
IUPAC Name1-(7-chloro-1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]methanamine
SMILESCn1cc(CNCc2cc(Cl)c3c(c2)OCO3)cn1
InChIInChI=1S/C13H14ClN3O2/c1-17-7-10(6-16-17)5-15-4-9-2-11(14)13-12(3-9)18-8-19-13/h2-3,6-7,15H,4-5,8H2,1H3
InChIKeyMJABAMKOTYBMOH-UHFFFAOYSA-N
XLogP2.09
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(3-chloro-4-fluorophenyl)methanamine
CID 62539077
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
CID 114515128
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]octan-1-amine
CID 78911417
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-methylpiperazin-1-amine
CID 83009468
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-thiophen-2-ylmethanamine
CID 43087581
1-(7-chloro-1,3-benzodioxol-5-yl)-N-[(3-ethyl-2-pyridinyl)methyl]methanamine
CID 82731707
1-(3,5-dimethylphenyl)-N-[(1-methylpyrazol-4-yl)methyl]methanamine
CID 54979175
2-[4-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]pyrazol-1-yl]acetamide
CID 43695202
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-(4-methylcyclohexyl)methanamine
CID 63464221
3-[(7-chloro-1,3-benzodioxol-5-yl)methylamino]propanoic acid
CID 43143716
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]cyclopropanamine
CID 43087529
4-[[(7-chloro-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexan-1-ol
CID 106126426

Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]methanamine?
The IUPAC name of 1-(7-chloro-1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]methanamine (CID 61350794) is 1-(7-chloro-1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-(7-chloro-1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-(7-chloro-1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]methanamine is Cn1cc(CNCc2cc(Cl)c3c(c2)OCO3)cn1.
What is the InChIKey of 1-(7-chloro-1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]methanamine?
The InChIKey is MJABAMKOTYBMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O2/c1-17-7-10(6-16-17)5-15-4-9-2-11(14)13-12(3-9)18-8-19-13/h2-3,6-7,15H,4-5,8H2,1H3.
What are the key properties of 1-(7-chloro-1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]methanamine?
1-(7-chloro-1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]methanamine has a molecular weight of 279.73 g/mol, XLogP of 2.09, 4 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-[(1-methylpyrazol-4-yl)methyl]methanamine is sourced from PubChem (CID 61350794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).