1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]methanamine

C18H24ClN3O2 — CID 71851869

IUPAC1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]methanamine
SMILESCCCn1nc(C)c(CNCc2cc(Cl)c3c(c2)OCCO3)c1C
InChIInChI=1S/C18H24ClN3O2/c1-4-5-22-13(3)15(12(2)21-22)11-20-10-14-8-16(19)18-17(9-14)23-6-7-24-18/h8-9,20H,4-7,10-11H2,1-3H3
InChIKeyVJTWERRYSIHEBM-UHFFFAOYSA-N
MW349.86 g/mol
LogP3.62
Rot. Bonds6

About 1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]methanamine

1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]methanamine (PubChem CID 71851869) has the molecular formula C18H24ClN3O2 and a molecular weight of 349.86 g/mol. Its IUPAC name is 1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]methanamine
PubChem CID71851869
Molecular FormulaC18H24ClN3O2
Molecular Weight349.86 g/mol
Exact Mass349.16
IUPAC Name1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]methanamine
SMILESCCCn1nc(C)c(CNCc2cc(Cl)c3c(c2)OCCO3)c1C
InChIInChI=1S/C18H24ClN3O2/c1-4-5-22-13(3)15(12(2)21-22)11-20-10-14-8-16(19)18-17(9-14)23-6-7-24-18/h8-9,20H,4-7,10-11H2,1-3H3
InChIKeyVJTWERRYSIHEBM-UHFFFAOYSA-N
XLogP3.62
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952613
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-(6-methyl-3-pyridinyl)methanamine
CID 56813357
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]propanamide
CID 43053587
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylsulfanylethanamine
CID 60658302
N-[(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]hexan-1-amine
CID 43217140
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-methylpropan-1-amine
CID 43087517
1-N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 54913380
1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(3-methyl-2-pyridinyl)methyl]methanamine
CID 63306088
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-propylpyrazol-3-yl)acetamide
CID 38994894
3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-2-methylpropane-1,2-diol
CID 66170058
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N'-cyclopropyl-N'-ethylethane-1,2-diamine
CID 103637935
N-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-methylpiperazin-1-amine
CID 83009957

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]methanamine?
The IUPAC name of 1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]methanamine (CID 71851869) is 1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]methanamine is CCCn1nc(C)c(CNCc2cc(Cl)c3c(c2)OCCO3)c1C.
What is the InChIKey of 1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]methanamine?
The InChIKey is VJTWERRYSIHEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O2/c1-4-5-22-13(3)15(12(2)21-22)11-20-10-14-8-16(19)18-17(9-14)23-6-7-24-18/h8-9,20H,4-7,10-11H2,1-3H3.
What are the key properties of 1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]methanamine?
1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]methanamine has a molecular weight of 349.86 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]methanamine is sourced from PubChem (CID 71851869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).