1-(1,3-benzodioxol-4-yl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine

C14H17N3O2 — CID 56817780

IUPAC1-(1,3-benzodioxol-4-yl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine
SMILESCc1n[nH]c(C)c1CNCc1cccc2c1OCO2
InChIInChI=1S/C14H17N3O2/c1-9-12(10(2)17-16-9)7-15-6-11-4-3-5-13-14(11)19-8-18-13/h3-5,15H,6-8H2,1-2H3,(H,16,17)
InChIKeyKNNRJFKLLRJKMQ-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.05
Rot. Bonds4

About 1-(1,3-benzodioxol-4-yl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine

1-(1,3-benzodioxol-4-yl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine (PubChem CID 56817780) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-4-yl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-4-yl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine
PubChem CID56817780
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name1-(1,3-benzodioxol-4-yl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine
SMILESCc1n[nH]c(C)c1CNCc1cccc2c1OCO2
InChIInChI=1S/C14H17N3O2/c1-9-12(10(2)17-16-9)7-15-6-11-4-3-5-13-14(11)19-8-18-13/h3-5,15H,6-8H2,1-2H3,(H,16,17)
InChIKeyKNNRJFKLLRJKMQ-UHFFFAOYSA-N
XLogP2.05
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(1,3-benzodioxol-4-yl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine with MolForge

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Related Compounds

1-(1,3-benzodioxol-4-yl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]methanamine
CID 61211714
1-(1,3-benzodioxol-4-yl)-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]methanamine
CID 64539317
1-(1,3-benzodioxol-4-yl)-N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]methanamine
CID 56818291
1-(1,3-benzodioxol-4-yl)-N-[(2-bromo-4-methylphenyl)methyl]methanamine
CID 115556709
1-(1,3-benzodioxol-4-yl)-N-(1H-pyrazol-4-ylmethyl)methanamine
CID 54897096
N-(1,3-benzodioxol-4-ylmethyl)-5,6-dimethyl-1,2,4-triazin-3-amine
CID 114383227
N-(1,3-benzodioxol-4-ylmethyl)-2-propan-2-yloxyethanamine
CID 54957908
1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine
CID 93254528
N'-(1,3-benzodioxol-4-ylmethyl)ethane-1,2-diamine
CID 60888930
1-(1,3-benzodioxol-4-yl)-N-(furan-2-ylmethyl)methanamine
CID 43583250
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-thiophen-2-ylmethanamine
CID 43644955
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-(2-piperidin-1-yl-3-pyridinyl)methanamine
CID 56820207

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-4-yl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine?
The IUPAC name of 1-(1,3-benzodioxol-4-yl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine (CID 56817780) is 1-(1,3-benzodioxol-4-yl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-4-yl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-(1,3-benzodioxol-4-yl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine is Cc1n[nH]c(C)c1CNCc1cccc2c1OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-4-yl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine?
The InChIKey is KNNRJFKLLRJKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-9-12(10(2)17-16-9)7-15-6-11-4-3-5-13-14(11)19-8-18-13/h3-5,15H,6-8H2,1-2H3,(H,16,17).
What are the key properties of 1-(1,3-benzodioxol-4-yl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine?
1-(1,3-benzodioxol-4-yl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine has a molecular weight of 259.31 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-4-yl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine is sourced from PubChem (CID 56817780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).