N-[3-(2-methoxyethoxymethyl)phenyl]azepan-4-amine

C16H26N2O2 — CID 103981615

IUPACN-[3-(2-methoxyethoxymethyl)phenyl]azepan-4-amine
SMILESCOCCOCc1cccc(NC2CCCNCC2)c1
InChIInChI=1S/C16H26N2O2/c1-19-10-11-20-13-14-4-2-5-16(12-14)18-15-6-3-8-17-9-7-15/h2,4-5,12,15,17-18H,3,6-11,13H2,1H3
InChIKeyZXYRDIJWPWJANX-UHFFFAOYSA-N
MW278.40 g/mol
LogP2.40
Rot. Bonds7

About N-[3-(2-methoxyethoxymethyl)phenyl]azepan-4-amine

N-[3-(2-methoxyethoxymethyl)phenyl]azepan-4-amine (PubChem CID 103981615) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is N-[3-(2-methoxyethoxymethyl)phenyl]azepan-4-amine.

Molecular Properties

Compound NameN-[3-(2-methoxyethoxymethyl)phenyl]azepan-4-amine
PubChem CID103981615
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC NameN-[3-(2-methoxyethoxymethyl)phenyl]azepan-4-amine
SMILESCOCCOCc1cccc(NC2CCCNCC2)c1
InChIInChI=1S/C16H26N2O2/c1-19-10-11-20-13-14-4-2-5-16(12-14)18-15-6-3-8-17-9-7-15/h2,4-5,12,15,17-18H,3,6-11,13H2,1H3
InChIKeyZXYRDIJWPWJANX-UHFFFAOYSA-N
XLogP2.40
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methoxyethoxymethyl)phenyl]azepan-4-amine?
The IUPAC name of N-[3-(2-methoxyethoxymethyl)phenyl]azepan-4-amine (CID 103981615) is N-[3-(2-methoxyethoxymethyl)phenyl]azepan-4-amine.
What is the SMILES notation for N-[3-(2-methoxyethoxymethyl)phenyl]azepan-4-amine?
The canonical SMILES for N-[3-(2-methoxyethoxymethyl)phenyl]azepan-4-amine is COCCOCc1cccc(NC2CCCNCC2)c1.
What is the InChIKey of N-[3-(2-methoxyethoxymethyl)phenyl]azepan-4-amine?
The InChIKey is ZXYRDIJWPWJANX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-19-10-11-20-13-14-4-2-5-16(12-14)18-15-6-3-8-17-9-7-15/h2,4-5,12,15,17-18H,3,6-11,13H2,1H3.
What are the key properties of N-[3-(2-methoxyethoxymethyl)phenyl]azepan-4-amine?
N-[3-(2-methoxyethoxymethyl)phenyl]azepan-4-amine has a molecular weight of 278.40 g/mol, XLogP of 2.40, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methoxyethoxymethyl)phenyl]azepan-4-amine is sourced from PubChem (CID 103981615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).