N-[(5-methyl-3-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine

C16H18N2O2 — CID 102880645

IUPACN-[(5-methyl-3-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
SMILESCc1cncc(CNc2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C16H18N2O2/c1-12-7-13(10-17-9-12)11-18-14-3-4-15-16(8-14)20-6-2-5-19-15/h3-4,7-10,18H,2,5-6,11H2,1H3
InChIKeyMUBXRYNSWBTLQF-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.16
Rot. Bonds3

About N-[(5-methyl-3-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine

N-[(5-methyl-3-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine (PubChem CID 102880645) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is N-[(5-methyl-3-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine.

Molecular Properties

Compound NameN-[(5-methyl-3-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
PubChem CID102880645
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC NameN-[(5-methyl-3-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
SMILESCc1cncc(CNc2ccc3c(c2)OCCCO3)c1
InChIInChI=1S/C16H18N2O2/c1-12-7-13(10-17-9-12)11-18-14-3-4-15-16(8-14)20-6-2-5-19-15/h3-4,7-10,18H,2,5-6,11H2,1H3
InChIKeyMUBXRYNSWBTLQF-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[(5-bromo-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 104796664
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(5-methyl-3-pyridinyl)methyl]propan-2-amine
CID 100657213
N-[[4-(dimethylamino)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43823690
N-[(1-methylpyrrol-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 66399349
N-[(3-methylimidazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 66116369
N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43644780
4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-2,6-dimethylphenol
CID 28932299
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylmethanediamine
CID 115226495
N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 91641615
N-[(2-methylpyrazol-3-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43663156
4-methyl-N-[(5-methyl-3-pyridinyl)methyl]-3-(trifluoromethyl)aniline
CID 102880807
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-methylpyridin-4-amine
CID 126766699

Frequently Asked Questions

What is the IUPAC name of N-[(5-methyl-3-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The IUPAC name of N-[(5-methyl-3-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine (CID 102880645) is N-[(5-methyl-3-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine.
What is the SMILES notation for N-[(5-methyl-3-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The canonical SMILES for N-[(5-methyl-3-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine is Cc1cncc(CNc2ccc3c(c2)OCCCO3)c1.
What is the InChIKey of N-[(5-methyl-3-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
The InChIKey is MUBXRYNSWBTLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-12-7-13(10-17-9-12)11-18-14-3-4-15-16(8-14)20-6-2-5-19-15/h3-4,7-10,18H,2,5-6,11H2,1H3.
What are the key properties of N-[(5-methyl-3-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine?
N-[(5-methyl-3-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-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-[(5-methyl-3-pyridinyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine is sourced from PubChem (CID 102880645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).