N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]propan-2-amine

C17H23N3O3 — CID 50977720

IUPACN-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]propan-2-amine
SMILESCOc1cc(CN(Cc2cnn(C)c2)C(C)C)cc2c1OCO2
InChIInChI=1S/C17H23N3O3/c1-12(2)20(10-14-7-18-19(3)8-14)9-13-5-15(21-4)17-16(6-13)22-11-23-17/h5-8,12H,9-11H2,1-4H3
InChIKeyVCNKFRRUHZRPSR-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.57
Rot. Bonds6

About N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]propan-2-amine

N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]propan-2-amine (PubChem CID 50977720) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]propan-2-amine
PubChem CID50977720
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC NameN-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]propan-2-amine
SMILESCOc1cc(CN(Cc2cnn(C)c2)C(C)C)cc2c1OCO2
InChIInChI=1S/C17H23N3O3/c1-12(2)20(10-14-7-18-19(3)8-14)9-13-5-15(21-4)17-16(6-13)22-11-23-17/h5-8,12H,9-11H2,1-4H3
InChIKeyVCNKFRRUHZRPSR-UHFFFAOYSA-N
XLogP2.57
TPSA48.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]propan-2-amine with MolForge

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Related Compounds

2-[cyclobutylmethyl-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]amino]propan-1-ol
CID 119052602
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-propan-2-ylpyrazol-4-amine
CID 115607997
N-[2-(7-methoxy-1,3-benzodioxol-5-yl)ethyl]-2-methylpropan-1-amine
CID 113480979
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-[(2S,3R)-2-(1-methylpyrazol-4-yl)oxolan-3-yl]methanamine
CID 97009844
N'-[3-(dimethylamino)propyl]-N'-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N,N-dimethylpropane-1,3-diamine
CID 3567719
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3-methylbutan-2-amine
CID 113218807
methyl (2S)-2-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]-3-methylbutanoate
CID 104864935
2-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propanedioic acid
CID 170895488
1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]cyclopropan-1-amine
CID 117315797
N-[(1-methylindol-3-yl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]propan-2-amine
CID 50971160
1-(7-chloro-1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]methanamine
CID 61350794
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N-(pyridin-3-ylmethyl)propan-1-amine
CID 46997920

Frequently Asked Questions

What is the IUPAC name of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]propan-2-amine?
The IUPAC name of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]propan-2-amine (CID 50977720) is N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]propan-2-amine.
What is the SMILES notation for N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]propan-2-amine?
The canonical SMILES for N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]propan-2-amine is COc1cc(CN(Cc2cnn(C)c2)C(C)C)cc2c1OCO2.
What is the InChIKey of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]propan-2-amine?
The InChIKey is VCNKFRRUHZRPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-12(2)20(10-14-7-18-19(3)8-14)9-13-5-15(21-4)17-16(6-13)22-11-23-17/h5-8,12H,9-11H2,1-4H3.
What are the key properties of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]propan-2-amine?
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]propan-2-amine has a molecular weight of 317.39 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]propan-2-amine is sourced from PubChem (CID 50977720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).