N-[(2-methoxy-4-pyridinyl)methyl]azepan-4-amine

C13H21N3O — CID 113361573

IUPACN-[(2-methoxy-4-pyridinyl)methyl]azepan-4-amine
SMILESCOc1cc(CNC2CCCNCC2)ccn1
InChIInChI=1S/C13H21N3O/c1-17-13-9-11(4-8-15-13)10-16-12-3-2-6-14-7-5-12/h4,8-9,12,14,16H,2-3,5-7,10H2,1H3
InChIKeyHGPGYDRJALRPKF-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.32
Rot. Bonds4

About N-[(2-methoxy-4-pyridinyl)methyl]azepan-4-amine

N-[(2-methoxy-4-pyridinyl)methyl]azepan-4-amine (PubChem CID 113361573) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is N-[(2-methoxy-4-pyridinyl)methyl]azepan-4-amine.

Molecular Properties

Compound NameN-[(2-methoxy-4-pyridinyl)methyl]azepan-4-amine
PubChem CID113361573
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC NameN-[(2-methoxy-4-pyridinyl)methyl]azepan-4-amine
SMILESCOc1cc(CNC2CCCNCC2)ccn1
InChIInChI=1S/C13H21N3O/c1-17-13-9-11(4-8-15-13)10-16-12-3-2-6-14-7-5-12/h4,8-9,12,14,16H,2-3,5-7,10H2,1H3
InChIKeyHGPGYDRJALRPKF-UHFFFAOYSA-N
XLogP1.32
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxy-4-pyridinyl)methyl]azepan-4-amine?
The IUPAC name of N-[(2-methoxy-4-pyridinyl)methyl]azepan-4-amine (CID 113361573) is N-[(2-methoxy-4-pyridinyl)methyl]azepan-4-amine.
What is the SMILES notation for N-[(2-methoxy-4-pyridinyl)methyl]azepan-4-amine?
The canonical SMILES for N-[(2-methoxy-4-pyridinyl)methyl]azepan-4-amine is COc1cc(CNC2CCCNCC2)ccn1.
What is the InChIKey of N-[(2-methoxy-4-pyridinyl)methyl]azepan-4-amine?
The InChIKey is HGPGYDRJALRPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-17-13-9-11(4-8-15-13)10-16-12-3-2-6-14-7-5-12/h4,8-9,12,14,16H,2-3,5-7,10H2,1H3.
What are the key properties of N-[(2-methoxy-4-pyridinyl)methyl]azepan-4-amine?
N-[(2-methoxy-4-pyridinyl)methyl]azepan-4-amine has a molecular weight of 235.33 g/mol, XLogP of 1.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxy-4-pyridinyl)methyl]azepan-4-amine is sourced from PubChem (CID 113361573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).