(6-pyridin-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methanamine;hydrochloride

C16H19ClN2O — CID 137460486

IUPAC(6-pyridin-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methanamine;hydrochloride
SMILESCl.NCC1OCCCc2c(-c3ccccn3)cccc21
InChIInChI=1S/C16H18N2O.ClH/c17-11-16-14-6-3-5-13(12(14)7-4-10-19-16)15-8-1-2-9-18-15;/h1-3,5-6,8-9,16H,4,7,10-11,17H2;1H
InChIKeyHAMWHXOIHFHCMK-UHFFFAOYSA-N
MW290.79 g/mol
LogP3.13
Rot. Bonds2

About (6-pyridin-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methanamine;hydrochloride

(6-pyridin-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methanamine;hydrochloride (PubChem CID 137460486) has the molecular formula C16H19ClN2O and a molecular weight of 290.79 g/mol. Its IUPAC name is (6-pyridin-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methanamine;hydrochloride.

Molecular Properties

Compound Name(6-pyridin-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methanamine;hydrochloride
PubChem CID137460486
Molecular FormulaC16H19ClN2O
Molecular Weight290.79 g/mol
Exact Mass290.12
IUPAC Name(6-pyridin-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methanamine;hydrochloride
SMILESCl.NCC1OCCCc2c(-c3ccccn3)cccc21
InChIInChI=1S/C16H18N2O.ClH/c17-11-16-14-6-3-5-13(12(14)7-4-10-19-16)15-8-1-2-9-18-15;/h1-3,5-6,8-9,16H,4,7,10-11,17H2;1H
InChIKeyHAMWHXOIHFHCMK-UHFFFAOYSA-N
XLogP3.13
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1R)-5-pyridin-2-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine
CID 137460177
N-methyl-1-[(1S)-6-pyridin-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl]methanamine
CID 137460622
N-methyl-1-[(1R)-5-pyridin-2-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride
CID 137460678
(5-pyrimidin-4-yl-3,4-dihydro-1H-isochromen-1-yl)methanamine;hydrochloride
CID 137460198
[(1R)-5-pyrimidin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine
CID 137460553
[(1S)-5-(1,3-oxazol-4-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride
CID 137460421
[(1S)-5-(1,2-oxazol-3-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride
CID 137460683
[5-(1,3-oxazol-2-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride
CID 137460302
[5-(1H-imidazol-2-yl)-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride
CID 137460361
[(1R)-5-pyridazin-4-yl-3,4-dihydro-1H-isochromen-1-yl]methanamine;hydrochloride
CID 137460707
N-methyl-1-(6-pyrazin-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methanamine
CID 137460135
2-[2-(oxolan-2-yl)phenyl]pyridine
CID 122204034

Frequently Asked Questions

What is the IUPAC name of (6-pyridin-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methanamine;hydrochloride?
The IUPAC name of (6-pyridin-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methanamine;hydrochloride (CID 137460486) is (6-pyridin-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methanamine;hydrochloride.
What is the SMILES notation for (6-pyridin-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methanamine;hydrochloride?
The canonical SMILES for (6-pyridin-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methanamine;hydrochloride is Cl.NCC1OCCCc2c(-c3ccccn3)cccc21.
What is the InChIKey of (6-pyridin-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methanamine;hydrochloride?
The InChIKey is HAMWHXOIHFHCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O.ClH/c17-11-16-14-6-3-5-13(12(14)7-4-10-19-16)15-8-1-2-9-18-15;/h1-3,5-6,8-9,16H,4,7,10-11,17H2;1H.
What are the key properties of (6-pyridin-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methanamine;hydrochloride?
(6-pyridin-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methanamine;hydrochloride has a molecular weight of 290.79 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-pyridin-2-yl-1,3,4,5-tetrahydro-2-benzoxepin-1-yl)methanamine;hydrochloride is sourced from PubChem (CID 137460486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).