1-[(3,4-dimethoxy-2-pyridinyl)methyl]azepan-3-amine

C14H23N3O2 — CID 70731444

IUPAC1-[(3,4-dimethoxy-2-pyridinyl)methyl]azepan-3-amine
SMILESCOc1ccnc(CN2CCCCC(N)C2)c1OC
InChIInChI=1S/C14H23N3O2/c1-18-13-6-7-16-12(14(13)19-2)10-17-8-4-3-5-11(15)9-17/h6-7,11H,3-5,8-10,15H2,1-2H3
InChIKeyMYGGCWUQLLEWPL-UHFFFAOYSA-N
MW265.36 g/mol
LogP1.41
Rot. Bonds4

About 1-[(3,4-dimethoxy-2-pyridinyl)methyl]azepan-3-amine

1-[(3,4-dimethoxy-2-pyridinyl)methyl]azepan-3-amine (PubChem CID 70731444) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is 1-[(3,4-dimethoxy-2-pyridinyl)methyl]azepan-3-amine.

Molecular Properties

Compound Name1-[(3,4-dimethoxy-2-pyridinyl)methyl]azepan-3-amine
PubChem CID70731444
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Name1-[(3,4-dimethoxy-2-pyridinyl)methyl]azepan-3-amine
SMILESCOc1ccnc(CN2CCCCC(N)C2)c1OC
InChIInChI=1S/C14H23N3O2/c1-18-13-6-7-16-12(14(13)19-2)10-17-8-4-3-5-11(15)9-17/h6-7,11H,3-5,8-10,15H2,1-2H3
InChIKeyMYGGCWUQLLEWPL-UHFFFAOYSA-N
XLogP1.41
TPSA60.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxy-2-pyridinyl)methyl]azepan-3-amine?
The IUPAC name of 1-[(3,4-dimethoxy-2-pyridinyl)methyl]azepan-3-amine (CID 70731444) is 1-[(3,4-dimethoxy-2-pyridinyl)methyl]azepan-3-amine.
What is the SMILES notation for 1-[(3,4-dimethoxy-2-pyridinyl)methyl]azepan-3-amine?
The canonical SMILES for 1-[(3,4-dimethoxy-2-pyridinyl)methyl]azepan-3-amine is COc1ccnc(CN2CCCCC(N)C2)c1OC.
What is the InChIKey of 1-[(3,4-dimethoxy-2-pyridinyl)methyl]azepan-3-amine?
The InChIKey is MYGGCWUQLLEWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-18-13-6-7-16-12(14(13)19-2)10-17-8-4-3-5-11(15)9-17/h6-7,11H,3-5,8-10,15H2,1-2H3.
What are the key properties of 1-[(3,4-dimethoxy-2-pyridinyl)methyl]azepan-3-amine?
1-[(3,4-dimethoxy-2-pyridinyl)methyl]azepan-3-amine has a molecular weight of 265.36 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxy-2-pyridinyl)methyl]azepan-3-amine is sourced from PubChem (CID 70731444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).