N-benzyl-N-ethyl-4-methoxycyclohepta-1,3,6-trien-1-amine

C17H21NO — CID 142550106

IUPACN-benzyl-N-ethyl-4-methoxycyclohepta-1,3,6-trien-1-amine
SMILESCCN(Cc1ccccc1)C1=CC=C(OC)CC=C1
InChIInChI=1S/C17H21NO/c1-3-18(14-15-8-5-4-6-9-15)16-10-7-11-17(19-2)13-12-16/h4-10,12-13H,3,11,14H2,1-2H3
InChIKeyZWDXMMJUMHGLKL-UHFFFAOYSA-N
MW255.36 g/mol
LogP3.88
Rot. Bonds5

About N-benzyl-N-ethyl-4-methoxycyclohepta-1,3,6-trien-1-amine

N-benzyl-N-ethyl-4-methoxycyclohepta-1,3,6-trien-1-amine (PubChem CID 142550106) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is N-benzyl-N-ethyl-4-methoxycyclohepta-1,3,6-trien-1-amine.

Molecular Properties

Compound NameN-benzyl-N-ethyl-4-methoxycyclohepta-1,3,6-trien-1-amine
PubChem CID142550106
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC NameN-benzyl-N-ethyl-4-methoxycyclohepta-1,3,6-trien-1-amine
SMILESCCN(Cc1ccccc1)C1=CC=C(OC)CC=C1
InChIInChI=1S/C17H21NO/c1-3-18(14-15-8-5-4-6-9-15)16-10-7-11-17(19-2)13-12-16/h4-10,12-13H,3,11,14H2,1-2H3
InChIKeyZWDXMMJUMHGLKL-UHFFFAOYSA-N
XLogP3.88
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 13688290
Triethylbenzylammonium methoxide
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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-ethyl-4-methoxycyclohepta-1,3,6-trien-1-amine?
The IUPAC name of N-benzyl-N-ethyl-4-methoxycyclohepta-1,3,6-trien-1-amine (CID 142550106) is N-benzyl-N-ethyl-4-methoxycyclohepta-1,3,6-trien-1-amine.
What is the SMILES notation for N-benzyl-N-ethyl-4-methoxycyclohepta-1,3,6-trien-1-amine?
The canonical SMILES for N-benzyl-N-ethyl-4-methoxycyclohepta-1,3,6-trien-1-amine is CCN(Cc1ccccc1)C1=CC=C(OC)CC=C1.
What is the InChIKey of N-benzyl-N-ethyl-4-methoxycyclohepta-1,3,6-trien-1-amine?
The InChIKey is ZWDXMMJUMHGLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO/c1-3-18(14-15-8-5-4-6-9-15)16-10-7-11-17(19-2)13-12-16/h4-10,12-13H,3,11,14H2,1-2H3.
What are the key properties of N-benzyl-N-ethyl-4-methoxycyclohepta-1,3,6-trien-1-amine?
N-benzyl-N-ethyl-4-methoxycyclohepta-1,3,6-trien-1-amine has a molecular weight of 255.36 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-ethyl-4-methoxycyclohepta-1,3,6-trien-1-amine is sourced from PubChem (CID 142550106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).