N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-(1,4-dioxan-2-yl)methanamine

C15H21NO4 — CID 60962426

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-(1,4-dioxan-2-yl)methanamine
SMILESc1cc(CNCC2COCCO2)c2c(c1)OCCCO2
InChIInChI=1S/C15H21NO4/c1-3-12(9-16-10-13-11-17-7-8-18-13)15-14(4-1)19-5-2-6-20-15/h1,3-4,13,16H,2,5-11H2
InChIKeyVOHCGMWUZPKYRQ-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.35
Rot. Bonds4

About N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-(1,4-dioxan-2-yl)methanamine

N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-(1,4-dioxan-2-yl)methanamine (PubChem CID 60962426) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-(1,4-dioxan-2-yl)methanamine.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-(1,4-dioxan-2-yl)methanamine
PubChem CID60962426
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-(1,4-dioxan-2-yl)methanamine
SMILESc1cc(CNCC2COCCO2)c2c(c1)OCCCO2
InChIInChI=1S/C15H21NO4/c1-3-12(9-16-10-13-11-17-7-8-18-13)15-14(4-1)19-5-2-6-20-15/h1,3-4,13,16H,2,5-11H2
InChIKeyVOHCGMWUZPKYRQ-UHFFFAOYSA-N
XLogP1.35
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 79351879
N-[(2,3-difluorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine
CID 61024974
2-[(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)methyl]cyclohexan-1-ol
CID 64927276
1-cyclopropyl-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)methanamine
CID 43583314
N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(1,4-dioxan-2-yl)methanamine
CID 64509045
1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[[2-[(dimethylamino)methyl]phenyl]methyl]methanamine
CID 47038217
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)prop-2-yn-1-amine
CID 43583268
1-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-[(4,5-dimethylthiophen-2-yl)methyl]methanamine
CID 65246369
(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)propan-2-ol
CID 93187641
1-(1,4-dioxan-2-yl)-N-[(2-fluoro-3-methoxyphenyl)methyl]methanamine
CID 113453529
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-2-methylprop-2-en-1-amine
CID 114615881

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-(1,4-dioxan-2-yl)methanamine?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-(1,4-dioxan-2-yl)methanamine (CID 60962426) is N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-(1,4-dioxan-2-yl)methanamine.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-(1,4-dioxan-2-yl)methanamine?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-(1,4-dioxan-2-yl)methanamine is c1cc(CNCC2COCCO2)c2c(c1)OCCCO2.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-(1,4-dioxan-2-yl)methanamine?
The InChIKey is VOHCGMWUZPKYRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-3-12(9-16-10-13-11-17-7-8-18-13)15-14(4-1)19-5-2-6-20-15/h1,3-4,13,16H,2,5-11H2.
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-(1,4-dioxan-2-yl)methanamine?
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-(1,4-dioxan-2-yl)methanamine has a molecular weight of 279.34 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-(1,4-dioxan-2-yl)methanamine is sourced from PubChem (CID 60962426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).