N-[(2-butylpyrimidin-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-1-amine

C21H29N3O2 — CID 46957704

IUPACN-[(2-butylpyrimidin-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-1-amine
SMILESCCCCc1ncc(CNC(c2ccc3c(c2)OCCO3)C(C)C)cn1
InChIInChI=1S/C21H29N3O2/c1-4-5-6-20-22-12-16(13-23-20)14-24-21(15(2)3)17-7-8-18-19(11-17)26-10-9-25-18/h7-8,11-13,15,21,24H,4-6,9-10,14H2,1-3H3
InChIKeyWXXUJGOEUMIPQE-UHFFFAOYSA-N
MW355.48 g/mol
LogP4.08
Rot. Bonds8

About N-[(2-butylpyrimidin-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-1-amine

N-[(2-butylpyrimidin-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-1-amine (PubChem CID 46957704) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is N-[(2-butylpyrimidin-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[(2-butylpyrimidin-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-1-amine
PubChem CID46957704
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC NameN-[(2-butylpyrimidin-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-1-amine
SMILESCCCCc1ncc(CNC(c2ccc3c(c2)OCCO3)C(C)C)cn1
InChIInChI=1S/C21H29N3O2/c1-4-5-6-20-22-12-16(13-23-20)14-24-21(15(2)3)17-7-8-18-19(11-17)26-10-9-25-18/h7-8,11-13,15,21,24H,4-6,9-10,14H2,1-3H3
InChIKeyWXXUJGOEUMIPQE-UHFFFAOYSA-N
XLogP4.08
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(2-butylpyrimidin-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-1-amine with MolForge

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Related Compounds

(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-N-[(1-phenylpyrazol-4-yl)methyl]propan-1-amine
CID 31560309
(1S)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methyl-1-phenylpropan-1-amine
CID 51924253
N-[(7-bromo-1,3-benzodioxol-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-1-amine
CID 60597759
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2,4-dimethylphenyl)methyl]-2-methylpropan-1-amine
CID 60597635
N-(2-butoxyethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 61169295
5-[[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propyl]amino]methyl]-N-ethyl-N-methylpyridin-2-amine
CID 124731296
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 60982911
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyloctan-1-amine
CID 43483285
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylnonan-1-amine
CID 65447633
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylhexan-3-amine
CID 83050377
(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-methoxy-4-pyridinyl)methyl]propan-1-amine
CID 97229804
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethoxyethyl]propan-1-amine
CID 79493590

Frequently Asked Questions

What is the IUPAC name of N-[(2-butylpyrimidin-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-1-amine?
The IUPAC name of N-[(2-butylpyrimidin-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-1-amine (CID 46957704) is N-[(2-butylpyrimidin-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-1-amine.
What is the SMILES notation for N-[(2-butylpyrimidin-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-1-amine?
The canonical SMILES for N-[(2-butylpyrimidin-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-1-amine is CCCCc1ncc(CNC(c2ccc3c(c2)OCCO3)C(C)C)cn1.
What is the InChIKey of N-[(2-butylpyrimidin-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-1-amine?
The InChIKey is WXXUJGOEUMIPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-4-5-6-20-22-12-16(13-23-20)14-24-21(15(2)3)17-7-8-18-19(11-17)26-10-9-25-18/h7-8,11-13,15,21,24H,4-6,9-10,14H2,1-3H3.
What are the key properties of N-[(2-butylpyrimidin-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-1-amine?
N-[(2-butylpyrimidin-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-1-amine has a molecular weight of 355.48 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-butylpyrimidin-5-yl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-1-amine is sourced from PubChem (CID 46957704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).