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

C16H19N3O2 — CID 115826842

IUPACN-[2,3-dihydro-1,4-benzodioxin-6-yl(pyrimidin-5-yl)methyl]propan-1-amine
SMILESCCCNC(c1cncnc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H19N3O2/c1-2-5-19-16(13-9-17-11-18-10-13)12-3-4-14-15(8-12)21-7-6-20-14/h3-4,8-11,16,19H,2,5-7H2,1H3
InChIKeyQSAKSXRFVQJYCN-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.34
Rot. Bonds5

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

N-[2,3-dihydro-1,4-benzodioxin-6-yl(pyrimidin-5-yl)methyl]propan-1-amine (PubChem CID 115826842) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is N-[2,3-dihydro-1,4-benzodioxin-6-yl(pyrimidin-5-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[2,3-dihydro-1,4-benzodioxin-6-yl(pyrimidin-5-yl)methyl]propan-1-amine
PubChem CID115826842
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC NameN-[2,3-dihydro-1,4-benzodioxin-6-yl(pyrimidin-5-yl)methyl]propan-1-amine
SMILESCCCNC(c1cncnc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H19N3O2/c1-2-5-19-16(13-9-17-11-18-10-13)12-3-4-14-15(8-12)21-7-6-20-14/h3-4,8-11,16,19H,2,5-7H2,1H3
InChIKeyQSAKSXRFVQJYCN-UHFFFAOYSA-N
XLogP2.34
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2,3-dihydro-1,4-benzodioxin-6-yl(pyrimidin-5-yl)methyl]ethanamine
CID 115827350
N-[2,3-dihydro-1,4-benzodioxin-6-yl(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
CID 65360463
N-[2,3-dihydro-1,4-benzodioxin-6-yl(pyridin-3-yl)methyl]ethanamine
CID 43490467
N-[(4-bromothiophen-3-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]propan-1-amine
CID 105010416
N-[(4-chlorophenyl)-pyrimidin-5-ylmethyl]propan-1-amine
CID 62489847
N-[pyridin-4-yl(pyrimidin-5-yl)methyl]propan-1-amine
CID 62491202
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propylethane-1,2-diamine
CID 55030455
N-[(3-chloro-4-fluorophenyl)-pyrimidin-5-ylmethyl]propan-1-amine
CID 63087158
N-[(4-propylphenyl)-pyrimidin-5-ylmethyl]propan-1-amine
CID 102923416
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,2-dimethoxyethyl]propan-1-amine
CID 79493590
N-[2,3-dihydro-1-benzofuran-5-yl(pyridazin-4-yl)methyl]propan-1-amine
CID 105180168
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-propylbutan-1-amine
CID 43495241

Frequently Asked Questions

What is the IUPAC name of N-[2,3-dihydro-1,4-benzodioxin-6-yl(pyrimidin-5-yl)methyl]propan-1-amine?
The IUPAC name of N-[2,3-dihydro-1,4-benzodioxin-6-yl(pyrimidin-5-yl)methyl]propan-1-amine (CID 115826842) is N-[2,3-dihydro-1,4-benzodioxin-6-yl(pyrimidin-5-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[2,3-dihydro-1,4-benzodioxin-6-yl(pyrimidin-5-yl)methyl]propan-1-amine?
The canonical SMILES for N-[2,3-dihydro-1,4-benzodioxin-6-yl(pyrimidin-5-yl)methyl]propan-1-amine is CCCNC(c1cncnc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[2,3-dihydro-1,4-benzodioxin-6-yl(pyrimidin-5-yl)methyl]propan-1-amine?
The InChIKey is QSAKSXRFVQJYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-2-5-19-16(13-9-17-11-18-10-13)12-3-4-14-15(8-12)21-7-6-20-14/h3-4,8-11,16,19H,2,5-7H2,1H3.
What are the key properties of N-[2,3-dihydro-1,4-benzodioxin-6-yl(pyrimidin-5-yl)methyl]propan-1-amine?
N-[2,3-dihydro-1,4-benzodioxin-6-yl(pyrimidin-5-yl)methyl]propan-1-amine has a molecular weight of 285.35 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,3-dihydro-1,4-benzodioxin-6-yl(pyrimidin-5-yl)methyl]propan-1-amine is sourced from PubChem (CID 115826842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).