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

C16H21N3O2 — CID 61348667

IUPAC4-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]butan-2-amine
SMILESCC(CCc1ccc2c(c1)OCO2)NCc1cnn(C)c1
InChIInChI=1S/C16H21N3O2/c1-12(17-8-14-9-18-19(2)10-14)3-4-13-5-6-15-16(7-13)21-11-20-15/h5-7,9-10,12,17H,3-4,8,11H2,1-2H3
InChIKeyMTCCZXAZOGFHME-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.26
Rot. Bonds6

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

4-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]butan-2-amine (PubChem CID 61348667) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]butan-2-amine.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]butan-2-amine
PubChem CID61348667
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name4-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]butan-2-amine
SMILESCC(CCc1ccc2c(c1)OCO2)NCc1cnn(C)c1
InChIInChI=1S/C16H21N3O2/c1-12(17-8-14-9-18-19(2)10-14)3-4-13-5-6-15-16(7-13)21-11-20-15/h5-7,9-10,12,17H,3-4,8,11H2,1-2H3
InChIKeyMTCCZXAZOGFHME-UHFFFAOYSA-N
XLogP2.26
TPSA48.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1R)-1-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]ethanamine
CID 93263726
4-(1,3-benzodioxol-5-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]butan-2-amine
CID 61003197
4-(1,3-benzodioxol-5-yl)-N-(pyrazin-2-ylmethyl)butan-2-amine
CID 167849866
4-(1,3-benzodioxol-5-yl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]butan-2-amine
CID 103275459
4-(1,3-benzodioxol-5-yl)-N-(pyridazin-3-ylmethyl)butan-2-amine
CID 106895026
1-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)propan-1-ol
CID 103006036
3-[[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]methyl]benzoic acid
CID 122030769
3-[4-(1,3-benzodioxol-5-yl)butan-2-ylamino]propan-1-ol
CID 43206537
2-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-1,1-dimethylhydrazine
CID 83005657
N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]pent-4-yn-1-amine
CID 103786905
4-chloro-N-[(1-methylpyrazol-4-yl)methyl]butan-2-amine
CID 83187892
N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-5-methylhexan-2-amine
CID 43104414

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]butan-2-amine?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]butan-2-amine (CID 61348667) is 4-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]butan-2-amine.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]butan-2-amine?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]butan-2-amine is CC(CCc1ccc2c(c1)OCO2)NCc1cnn(C)c1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]butan-2-amine?
The InChIKey is MTCCZXAZOGFHME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-12(17-8-14-9-18-19(2)10-14)3-4-13-5-6-15-16(7-13)21-11-20-15/h5-7,9-10,12,17H,3-4,8,11H2,1-2H3.
What are the key properties of 4-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]butan-2-amine?
4-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]butan-2-amine has a molecular weight of 287.36 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrazol-4-yl)methyl]butan-2-amine is sourced from PubChem (CID 61348667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).