N-methyl-1-(9-methyl-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-5-yl)methanamine

C16H18N2O — CID 165410354

IUPACN-methyl-1-(9-methyl-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-5-yl)methanamine
SMILESCNCC1Cc2ccc(C)cc2Oc2cccnc21
InChIInChI=1S/C16H18N2O/c1-11-5-6-12-9-13(10-17-2)16-14(4-3-7-18-16)19-15(12)8-11/h3-8,13,17H,9-10H2,1-2H3
InChIKeyLKMVZFIOFFDHMJ-UHFFFAOYSA-N
MW254.33 g/mol
LogP3.04
Rot. Bonds2

About N-methyl-1-(9-methyl-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-5-yl)methanamine

N-methyl-1-(9-methyl-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-5-yl)methanamine (PubChem CID 165410354) has the molecular formula C16H18N2O and a molecular weight of 254.33 g/mol. Its IUPAC name is N-methyl-1-(9-methyl-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-5-yl)methanamine.

Molecular Properties

Compound NameN-methyl-1-(9-methyl-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-5-yl)methanamine
PubChem CID165410354
Molecular FormulaC16H18N2O
Molecular Weight254.33 g/mol
Exact Mass254.14
IUPAC NameN-methyl-1-(9-methyl-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-5-yl)methanamine
SMILESCNCC1Cc2ccc(C)cc2Oc2cccnc21
InChIInChI=1S/C16H18N2O/c1-11-5-6-12-9-13(10-17-2)16-14(4-3-7-18-16)19-15(12)8-11/h3-8,13,17H,9-10H2,1-2H3
InChIKeyLKMVZFIOFFDHMJ-UHFFFAOYSA-N
XLogP3.04
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-methyl-1-(9-methyl-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-5-yl)methanamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(9-methyl-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-5-yl)methanamine?
The IUPAC name of N-methyl-1-(9-methyl-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-5-yl)methanamine (CID 165410354) is N-methyl-1-(9-methyl-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-5-yl)methanamine.
What is the SMILES notation for N-methyl-1-(9-methyl-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-5-yl)methanamine?
The canonical SMILES for N-methyl-1-(9-methyl-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-5-yl)methanamine is CNCC1Cc2ccc(C)cc2Oc2cccnc21.
What is the InChIKey of N-methyl-1-(9-methyl-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-5-yl)methanamine?
The InChIKey is LKMVZFIOFFDHMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O/c1-11-5-6-12-9-13(10-17-2)16-14(4-3-7-18-16)19-15(12)8-11/h3-8,13,17H,9-10H2,1-2H3.
What are the key properties of N-methyl-1-(9-methyl-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-5-yl)methanamine?
N-methyl-1-(9-methyl-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-5-yl)methanamine has a molecular weight of 254.33 g/mol, XLogP of 3.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(9-methyl-5,6-dihydro-[1]benzoxepino[3,2-b]pyridin-5-yl)methanamine is sourced from PubChem (CID 165410354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).