1-[1-ethyl-2-(3-propan-2-ylimidazol-4-yl)azepan-3-yl]-N-methylmethanamine

C16H30N4 — CID 66163179

IUPAC1-[1-ethyl-2-(3-propan-2-ylimidazol-4-yl)azepan-3-yl]-N-methylmethanamine
SMILESCCN1CCCCC(CNC)C1c1cncn1C(C)C
InChIInChI=1S/C16H30N4/c1-5-19-9-7-6-8-14(10-17-4)16(19)15-11-18-12-20(15)13(2)3/h11-14,16-17H,5-10H2,1-4H3
InChIKeyAVFUEYVRMZORLE-UHFFFAOYSA-N
MW278.44 g/mol
LogP2.85
Rot. Bonds5

About 1-[1-ethyl-2-(3-propan-2-ylimidazol-4-yl)azepan-3-yl]-N-methylmethanamine

1-[1-ethyl-2-(3-propan-2-ylimidazol-4-yl)azepan-3-yl]-N-methylmethanamine (PubChem CID 66163179) has the molecular formula C16H30N4 and a molecular weight of 278.44 g/mol. Its IUPAC name is 1-[1-ethyl-2-(3-propan-2-ylimidazol-4-yl)azepan-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[1-ethyl-2-(3-propan-2-ylimidazol-4-yl)azepan-3-yl]-N-methylmethanamine
PubChem CID66163179
Molecular FormulaC16H30N4
Molecular Weight278.44 g/mol
Exact Mass278.25
IUPAC Name1-[1-ethyl-2-(3-propan-2-ylimidazol-4-yl)azepan-3-yl]-N-methylmethanamine
SMILESCCN1CCCCC(CNC)C1c1cncn1C(C)C
InChIInChI=1S/C16H30N4/c1-5-19-9-7-6-8-14(10-17-4)16(19)15-11-18-12-20(15)13(2)3/h11-14,16-17H,5-10H2,1-4H3
InChIKeyAVFUEYVRMZORLE-UHFFFAOYSA-N
XLogP2.85
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-ethyl-2-(3-propan-2-ylimidazol-4-yl)azepan-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[1-ethyl-2-(3-propan-2-ylimidazol-4-yl)azepan-3-yl]-N-methylmethanamine (CID 66163179) is 1-[1-ethyl-2-(3-propan-2-ylimidazol-4-yl)azepan-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[1-ethyl-2-(3-propan-2-ylimidazol-4-yl)azepan-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[1-ethyl-2-(3-propan-2-ylimidazol-4-yl)azepan-3-yl]-N-methylmethanamine is CCN1CCCCC(CNC)C1c1cncn1C(C)C.
What is the InChIKey of 1-[1-ethyl-2-(3-propan-2-ylimidazol-4-yl)azepan-3-yl]-N-methylmethanamine?
The InChIKey is AVFUEYVRMZORLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4/c1-5-19-9-7-6-8-14(10-17-4)16(19)15-11-18-12-20(15)13(2)3/h11-14,16-17H,5-10H2,1-4H3.
What are the key properties of 1-[1-ethyl-2-(3-propan-2-ylimidazol-4-yl)azepan-3-yl]-N-methylmethanamine?
1-[1-ethyl-2-(3-propan-2-ylimidazol-4-yl)azepan-3-yl]-N-methylmethanamine has a molecular weight of 278.44 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-ethyl-2-(3-propan-2-ylimidazol-4-yl)azepan-3-yl]-N-methylmethanamine is sourced from PubChem (CID 66163179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).