N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-methylpyridin-4-amine

C16H18N2O2 — CID 126766699

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-methylpyridin-4-amine
SMILESCc1cnccc1NCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H18N2O2/c1-12-10-17-6-5-14(12)18-11-13-3-4-15-16(9-13)20-8-2-7-19-15/h3-6,9-10H,2,7-8,11H2,1H3,(H,17,18)
InChIKeyJBZNZFNWEUBCAF-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.16
Rot. Bonds3

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-methylpyridin-4-amine

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-methylpyridin-4-amine (PubChem CID 126766699) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-methylpyridin-4-amine.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-methylpyridin-4-amine
PubChem CID126766699
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-methylpyridin-4-amine
SMILESCc1cnccc1NCc1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H18N2O2/c1-12-10-17-6-5-14(12)18-11-13-3-4-15-16(9-13)20-8-2-7-19-15/h3-6,9-10H,2,7-8,11H2,1H3,(H,17,18)
InChIKeyJBZNZFNWEUBCAF-UHFFFAOYSA-N
XLogP3.16
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-methylpyridin-4-amine 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

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2,4-dimethylaniline
CID 60869337
2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-methylaniline
CID 60868600
2-bromo-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)pyridin-3-amine
CID 103744166
2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6-methylaniline
CID 66251501
3-(1,3-benzodioxol-5-yl)-N-[2-[(3-methyl-4-pyridinyl)amino]ethyl]propanamide
CID 131952515
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-(methoxymethyl)methanamine
CID 115258498
N-[(5-methyl-3-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 102880645
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-ethylpyrazol-4-amine
CID 60870692
6-chloro-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5-methylpyridin-3-amine
CID 103926145
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(1-methylpyrazol-4-yl)pyrimidin-2-amine
CID 31106692
4-bromo-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2,6-dimethylaniline
CID 63448939
2-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-iodoaniline
CID 63445494

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-methylpyridin-4-amine?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-methylpyridin-4-amine (CID 126766699) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-methylpyridin-4-amine.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-methylpyridin-4-amine?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-methylpyridin-4-amine is Cc1cnccc1NCc1ccc2c(c1)OCCCO2.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-methylpyridin-4-amine?
The InChIKey is JBZNZFNWEUBCAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-12-10-17-6-5-14(12)18-11-13-3-4-15-16(9-13)20-8-2-7-19-15/h3-6,9-10H,2,7-8,11H2,1H3,(H,17,18).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-methylpyridin-4-amine?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-methylpyridin-4-amine has a molecular weight of 270.33 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-methylpyridin-4-amine is sourced from PubChem (CID 126766699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).