1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[(2,4-dimethylpyrimidin-5-yl)methyl]methanamine

C17H21N3O2 — CID 136572121

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[(2,4-dimethylpyrimidin-5-yl)methyl]methanamine
SMILESCc1ncc(CNCc2cccc3c2OCCCO3)c(C)n1
InChIInChI=1S/C17H21N3O2/c1-12-15(11-19-13(2)20-12)10-18-9-14-5-3-6-16-17(14)22-8-4-7-21-16/h3,5-6,11,18H,4,7-10H2,1-2H3
InChIKeyJQTCGMBZZKMWMX-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.54
Rot. Bonds4

About 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[(2,4-dimethylpyrimidin-5-yl)methyl]methanamine

1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[(2,4-dimethylpyrimidin-5-yl)methyl]methanamine (PubChem CID 136572121) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[(2,4-dimethylpyrimidin-5-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[(2,4-dimethylpyrimidin-5-yl)methyl]methanamine
PubChem CID136572121
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[(2,4-dimethylpyrimidin-5-yl)methyl]methanamine
SMILESCc1ncc(CNCc2cccc3c2OCCCO3)c(C)n1
InChIInChI=1S/C17H21N3O2/c1-12-15(11-19-13(2)20-12)10-18-9-14-5-3-6-16-17(14)22-8-4-7-21-16/h3,5-6,11,18H,4,7-10H2,1-2H3
InChIKeyJQTCGMBZZKMWMX-UHFFFAOYSA-N
XLogP2.54
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]methanamine
CID 47038217
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)prop-2-yn-1-amine
CID 43583268
1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[(1-methylimidazol-2-yl)methyl]methanamine
CID 63237375
1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[(4,5-dimethylthiophen-2-yl)methyl]methanamine
CID 65246369
1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-(1H-imidazol-2-ylmethyl)methanamine
CID 64547210
(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)propan-2-ol
CID 93187641
6-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methylpyrimidin-4-amine
CID 133385486
1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-(thiophen-2-ylmethyl)methanamine
CID 43583687
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-3-methylbutan-1-amine
CID 43583425
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methylprop-2-en-1-amine
CID 114615881
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 79351879
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-methylpyridin-3-amine
CID 79041608

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[(2,4-dimethylpyrimidin-5-yl)methyl]methanamine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[(2,4-dimethylpyrimidin-5-yl)methyl]methanamine (CID 136572121) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[(2,4-dimethylpyrimidin-5-yl)methyl]methanamine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[(2,4-dimethylpyrimidin-5-yl)methyl]methanamine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[(2,4-dimethylpyrimidin-5-yl)methyl]methanamine is Cc1ncc(CNCc2cccc3c2OCCCO3)c(C)n1.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[(2,4-dimethylpyrimidin-5-yl)methyl]methanamine?
The InChIKey is JQTCGMBZZKMWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-12-15(11-19-13(2)20-12)10-18-9-14-5-3-6-16-17(14)22-8-4-7-21-16/h3,5-6,11,18H,4,7-10H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[(2,4-dimethylpyrimidin-5-yl)methyl]methanamine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[(2,4-dimethylpyrimidin-5-yl)methyl]methanamine has a molecular weight of 299.37 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[(2,4-dimethylpyrimidin-5-yl)methyl]methanamine is sourced from PubChem (CID 136572121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).