3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(5-methyl-3-pyridinyl)methanamine

C16H18N2O2 — CID 105143380

IUPAC3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(5-methyl-3-pyridinyl)methanamine
SMILESCc1cncc(C(N)c2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C16H18N2O2/c1-11-7-13(10-18-9-11)16(17)12-3-4-14-15(8-12)20-6-2-5-19-14/h3-4,7-10,16H,2,5-6,17H2,1H3
InChIKeyRTNGGEBQJGYTLS-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.60
Rot. Bonds2

About 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(5-methyl-3-pyridinyl)methanamine

3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(5-methyl-3-pyridinyl)methanamine (PubChem CID 105143380) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(5-methyl-3-pyridinyl)methanamine.

Molecular Properties

Compound Name3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(5-methyl-3-pyridinyl)methanamine
PubChem CID105143380
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(5-methyl-3-pyridinyl)methanamine
SMILESCc1cncc(C(N)c2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C16H18N2O2/c1-11-7-13(10-18-9-11)16(17)12-3-4-14-15(8-12)20-6-2-5-19-14/h3-4,7-10,16H,2,5-6,17H2,1H3
InChIKeyRTNGGEBQJGYTLS-UHFFFAOYSA-N
XLogP2.60
TPSA57.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(5-methyl-3-pyridinyl)methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-bromo-5-methylphenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
CID 104851088
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,6-dimethyl-3-pyridinyl)methanamine
CID 115604705
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(2,5-dimethylphenyl)methanamine
CID 43197415
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(5-methylthiophen-2-yl)methanamine
CID 43464089
(3-chloro-4-iodophenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
CID 103215186
(4-fluorophenyl)-(5-methyl-3-pyridinyl)methanamine
CID 115374243
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(3,5-dimethylphenyl)methanol
CID 61101261
7-[chloro-(3,5-dimethylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63429848
7-[bromo-(3,5-dimethylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine
CID 63438185
(5-chloro-2-methylphenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
CID 82870677
(5-bromo-2-methylphenyl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
CID 65308179
(3-chloro-4-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanamine
CID 63194485

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(5-methyl-3-pyridinyl)methanamine?
The IUPAC name of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(5-methyl-3-pyridinyl)methanamine (CID 105143380) is 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(5-methyl-3-pyridinyl)methanamine.
What is the SMILES notation for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(5-methyl-3-pyridinyl)methanamine?
The canonical SMILES for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(5-methyl-3-pyridinyl)methanamine is Cc1cncc(C(N)c2ccc3c(c2)OCCCO3)c1.
What is the InChIKey of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(5-methyl-3-pyridinyl)methanamine?
The InChIKey is RTNGGEBQJGYTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-11-7-13(10-18-9-11)16(17)12-3-4-14-15(8-12)20-6-2-5-19-14/h3-4,7-10,16H,2,5-6,17H2,1H3.
What are the key properties of 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(5-methyl-3-pyridinyl)methanamine?
3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(5-methyl-3-pyridinyl)methanamine has a molecular weight of 270.33 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-1,5-benzodioxepin-7-yl-(5-methyl-3-pyridinyl)methanamine is sourced from PubChem (CID 105143380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).