N-ethyl-2-[3-[ethyl(2-methoxyethyl)amino]propyl]cyclohepta-1,4,6-trien-1-amine

C17H30N2O — CID 143063234

IUPACN-ethyl-2-[3-[ethyl(2-methoxyethyl)amino]propyl]cyclohepta-1,4,6-trien-1-amine
SMILESCCNC1=C(CCCN(CC)CCOC)CC=CC=C1
InChIInChI=1S/C17H30N2O/c1-4-18-17-12-8-6-7-10-16(17)11-9-13-19(5-2)14-15-20-3/h6-8,12,18H,4-5,9-11,13-15H2,1-3H3
InChIKeyPTIOVAXOXGLTFD-UHFFFAOYSA-N
MW278.44 g/mol
LogP3.11
Rot. Bonds10

About N-ethyl-2-[3-[ethyl(2-methoxyethyl)amino]propyl]cyclohepta-1,4,6-trien-1-amine

N-ethyl-2-[3-[ethyl(2-methoxyethyl)amino]propyl]cyclohepta-1,4,6-trien-1-amine (PubChem CID 143063234) has the molecular formula C17H30N2O and a molecular weight of 278.44 g/mol. Its IUPAC name is N-ethyl-2-[3-[ethyl(2-methoxyethyl)amino]propyl]cyclohepta-1,4,6-trien-1-amine.

Molecular Properties

Compound NameN-ethyl-2-[3-[ethyl(2-methoxyethyl)amino]propyl]cyclohepta-1,4,6-trien-1-amine
PubChem CID143063234
Molecular FormulaC17H30N2O
Molecular Weight278.44 g/mol
Exact Mass278.24
IUPAC NameN-ethyl-2-[3-[ethyl(2-methoxyethyl)amino]propyl]cyclohepta-1,4,6-trien-1-amine
SMILESCCNC1=C(CCCN(CC)CCOC)CC=CC=C1
InChIInChI=1S/C17H30N2O/c1-4-18-17-12-8-6-7-10-16(17)11-9-13-19(5-2)14-15-20-3/h6-8,12,18H,4-5,9-11,13-15H2,1-3H3
InChIKeyPTIOVAXOXGLTFD-UHFFFAOYSA-N
XLogP3.11
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[3-[ethyl(2-methoxyethyl)amino]propyl]cyclohepta-1,4,6-trien-1-amine?
The IUPAC name of N-ethyl-2-[3-[ethyl(2-methoxyethyl)amino]propyl]cyclohepta-1,4,6-trien-1-amine (CID 143063234) is N-ethyl-2-[3-[ethyl(2-methoxyethyl)amino]propyl]cyclohepta-1,4,6-trien-1-amine.
What is the SMILES notation for N-ethyl-2-[3-[ethyl(2-methoxyethyl)amino]propyl]cyclohepta-1,4,6-trien-1-amine?
The canonical SMILES for N-ethyl-2-[3-[ethyl(2-methoxyethyl)amino]propyl]cyclohepta-1,4,6-trien-1-amine is CCNC1=C(CCCN(CC)CCOC)CC=CC=C1.
What is the InChIKey of N-ethyl-2-[3-[ethyl(2-methoxyethyl)amino]propyl]cyclohepta-1,4,6-trien-1-amine?
The InChIKey is PTIOVAXOXGLTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N2O/c1-4-18-17-12-8-6-7-10-16(17)11-9-13-19(5-2)14-15-20-3/h6-8,12,18H,4-5,9-11,13-15H2,1-3H3.
What are the key properties of N-ethyl-2-[3-[ethyl(2-methoxyethyl)amino]propyl]cyclohepta-1,4,6-trien-1-amine?
N-ethyl-2-[3-[ethyl(2-methoxyethyl)amino]propyl]cyclohepta-1,4,6-trien-1-amine has a molecular weight of 278.44 g/mol, XLogP of 3.11, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[3-[ethyl(2-methoxyethyl)amino]propyl]cyclohepta-1,4,6-trien-1-amine is sourced from PubChem (CID 143063234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).