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

C16H18N2O2 — CID 82461345

IUPAC1-(3,4-dihydro-2H-1,5-benzodioxepin-4-yl)-N-(pyridin-4-ylmethyl)methanamine
SMILESc1ccc2c(c1)OCCC(CNCc1ccncc1)O2
InChIInChI=1S/C16H18N2O2/c1-2-4-16-15(3-1)19-10-7-14(20-16)12-18-11-13-5-8-17-9-6-13/h1-6,8-9,14,18H,7,10-12H2
InChIKeyQADOPXOFIOVEPZ-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.40
Rot. Bonds4

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

1-(3,4-dihydro-2H-1,5-benzodioxepin-4-yl)-N-(pyridin-4-ylmethyl)methanamine (PubChem CID 82461345) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-1,5-benzodioxepin-4-yl)-N-(pyridin-4-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-1,5-benzodioxepin-4-yl)-N-(pyridin-4-ylmethyl)methanamine
PubChem CID82461345
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name1-(3,4-dihydro-2H-1,5-benzodioxepin-4-yl)-N-(pyridin-4-ylmethyl)methanamine
SMILESc1ccc2c(c1)OCCC(CNCc1ccncc1)O2
InChIInChI=1S/C16H18N2O2/c1-2-4-16-15(3-1)19-10-7-14(20-16)12-18-11-13-5-8-17-9-6-13/h1-6,8-9,14,18H,7,10-12H2
InChIKeyQADOPXOFIOVEPZ-UHFFFAOYSA-N
XLogP2.40
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-4-yl)-N-methylmethanamine
CID 82527508
N-(3,4-dihydro-2H-1,5-benzodioxepin-4-ylmethyl)-3-methylbutan-1-amine
CID 82461346
N-(3,4-dihydro-2H-1,5-benzodioxepin-4-ylmethyl)hexan-1-amine
CID 82461321
1-(2,3-dihydro-1-benzofuran-3-yl)-N-(pyridin-4-ylmethyl)methanamine
CID 79226899
4-[[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]methyl]phenol
CID 867998
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(4-methylphenyl)methyl]methanamine
CID 43182095
4-[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)methyl]benzonitrile
CID 43182118
1-cyclopropyl-N-(pyridin-4-ylmethyl)methanamine;hydrochloride
CID 167733766
N-benzyl-1-(2,3-dihydro-1-benzofuran-2-yl)methanamine
CID 19063201
(3S)-N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 1092700
4-[(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)methyl]benzene-1,2-diol
CID 43182111
N-[(3,4-difluorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-3-yl)methanamine
CID 43182098

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-4-yl)-N-(pyridin-4-ylmethyl)methanamine?
The IUPAC name of 1-(3,4-dihydro-2H-1,5-benzodioxepin-4-yl)-N-(pyridin-4-ylmethyl)methanamine (CID 82461345) is 1-(3,4-dihydro-2H-1,5-benzodioxepin-4-yl)-N-(pyridin-4-ylmethyl)methanamine.
What is the SMILES notation for 1-(3,4-dihydro-2H-1,5-benzodioxepin-4-yl)-N-(pyridin-4-ylmethyl)methanamine?
The canonical SMILES for 1-(3,4-dihydro-2H-1,5-benzodioxepin-4-yl)-N-(pyridin-4-ylmethyl)methanamine is c1ccc2c(c1)OCCC(CNCc1ccncc1)O2.
What is the InChIKey of 1-(3,4-dihydro-2H-1,5-benzodioxepin-4-yl)-N-(pyridin-4-ylmethyl)methanamine?
The InChIKey is QADOPXOFIOVEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-2-4-16-15(3-1)19-10-7-14(20-16)12-18-11-13-5-8-17-9-6-13/h1-6,8-9,14,18H,7,10-12H2.
What are the key properties of 1-(3,4-dihydro-2H-1,5-benzodioxepin-4-yl)-N-(pyridin-4-ylmethyl)methanamine?
1-(3,4-dihydro-2H-1,5-benzodioxepin-4-yl)-N-(pyridin-4-ylmethyl)methanamine has a molecular weight of 270.33 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-1,5-benzodioxepin-4-yl)-N-(pyridin-4-ylmethyl)methanamine is sourced from PubChem (CID 82461345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).