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

C16H21N3O2 — CID 56818291

IUPAC1-(1,3-benzodioxol-4-yl)-N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]methanamine
SMILESCC(C)(C)c1[nH]ncc1CNCc1cccc2c1OCO2
InChIInChI=1S/C16H21N3O2/c1-16(2,3)15-12(9-18-19-15)8-17-7-11-5-4-6-13-14(11)21-10-20-13/h4-6,9,17H,7-8,10H2,1-3H3,(H,18,19)
InChIKeyOANBZAVNZJWAFE-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.73
Rot. Bonds4

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

1-(1,3-benzodioxol-4-yl)-N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]methanamine (PubChem CID 56818291) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-4-yl)-N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-4-yl)-N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]methanamine
PubChem CID56818291
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name1-(1,3-benzodioxol-4-yl)-N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]methanamine
SMILESCC(C)(C)c1[nH]ncc1CNCc1cccc2c1OCO2
InChIInChI=1S/C16H21N3O2/c1-16(2,3)15-12(9-18-19-15)8-17-7-11-5-4-6-13-14(11)21-10-20-13/h4-6,9,17H,7-8,10H2,1-3H3,(H,18,19)
InChIKeyOANBZAVNZJWAFE-UHFFFAOYSA-N
XLogP2.73
TPSA59.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-4-yl)-N-(1H-pyrazol-4-ylmethyl)methanamine
CID 54897096
[2-[[(5-tert-butyl-1H-pyrazol-4-yl)methylamino]methyl]phenyl]methanol
CID 47626527
1-(1,3-benzodioxol-4-yl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine
CID 56817780
N-(1,3-benzodioxol-4-ylmethyl)-1H-pyrazol-4-amine
CID 43583965
3-(1,3-benzodioxol-4-ylmethylamino)-2,2-dimethylpropan-1-ol
CID 81412255
1-(1,3-benzodioxol-4-yl)-N-[(5-chloro-1,3-thiazol-2-yl)methyl]methanamine
CID 104878834
4-(1,3-benzodioxol-4-ylmethylamino)-3,3-dimethylbutan-1-ol
CID 103708055
1-(1,3-benzodioxol-4-ylmethylamino)-3-(dimethylamino)-2-methylpropan-2-ol
CID 103838999
3-(1,3-benzodioxol-4-ylmethylamino)-2,3-dimethylbutan-2-ol
CID 114155406
N-(1,3-benzodioxol-4-ylmethyl)-2-propan-2-yloxyethanamine
CID 54957908
1-(1,3-benzodioxol-4-yl)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]methanamine
CID 61211714
N'-(1,3-benzodioxol-4-ylmethyl)ethane-1,2-diamine
CID 60888930

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-4-yl)-N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]methanamine?
The IUPAC name of 1-(1,3-benzodioxol-4-yl)-N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]methanamine (CID 56818291) is 1-(1,3-benzodioxol-4-yl)-N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-(1,3-benzodioxol-4-yl)-N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-(1,3-benzodioxol-4-yl)-N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]methanamine is CC(C)(C)c1[nH]ncc1CNCc1cccc2c1OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-4-yl)-N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]methanamine?
The InChIKey is OANBZAVNZJWAFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-16(2,3)15-12(9-18-19-15)8-17-7-11-5-4-6-13-14(11)21-10-20-13/h4-6,9,17H,7-8,10H2,1-3H3,(H,18,19).
What are the key properties of 1-(1,3-benzodioxol-4-yl)-N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]methanamine?
1-(1,3-benzodioxol-4-yl)-N-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]methanamine has a molecular weight of 287.36 g/mol, XLogP of 2.73, 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-[(5-tert-butyl-1H-pyrazol-4-yl)methyl]methanamine is sourced from PubChem (CID 56818291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).