N-[(4-chlorocyclohepta-1,3,5-trien-1-yl)methyl]-2-ethenylaniline

C16H16ClN — CID 142111784

IUPACN-[(4-chlorocyclohepta-1,3,5-trien-1-yl)methyl]-2-ethenylaniline
SMILESC=Cc1ccccc1NCC1=CC=C(Cl)C=CC1
InChIInChI=1S/C16H16ClN/c1-2-14-7-3-4-9-16(14)18-12-13-6-5-8-15(17)11-10-13/h2-5,7-11,18H,1,6,12H2
InChIKeyJXPJEHFKVVZMSN-UHFFFAOYSA-N
MW257.76 g/mol
LogP4.75
Rot. Bonds4

About N-[(4-chlorocyclohepta-1,3,5-trien-1-yl)methyl]-2-ethenylaniline

N-[(4-chlorocyclohepta-1,3,5-trien-1-yl)methyl]-2-ethenylaniline (PubChem CID 142111784) has the molecular formula C16H16ClN and a molecular weight of 257.76 g/mol. Its IUPAC name is N-[(4-chlorocyclohepta-1,3,5-trien-1-yl)methyl]-2-ethenylaniline.

Molecular Properties

Compound NameN-[(4-chlorocyclohepta-1,3,5-trien-1-yl)methyl]-2-ethenylaniline
PubChem CID142111784
Molecular FormulaC16H16ClN
Molecular Weight257.76 g/mol
Exact Mass257.10
IUPAC NameN-[(4-chlorocyclohepta-1,3,5-trien-1-yl)methyl]-2-ethenylaniline
SMILESC=Cc1ccccc1NCC1=CC=C(Cl)C=CC1
InChIInChI=1S/C16H16ClN/c1-2-14-7-3-4-9-16(14)18-12-13-6-5-8-15(17)11-10-13/h2-5,7-11,18H,1,6,12H2
InChIKeyJXPJEHFKVVZMSN-UHFFFAOYSA-N
XLogP4.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorocyclohepta-1,3,5-trien-1-yl)methyl]-2-ethenylaniline?
The IUPAC name of N-[(4-chlorocyclohepta-1,3,5-trien-1-yl)methyl]-2-ethenylaniline (CID 142111784) is N-[(4-chlorocyclohepta-1,3,5-trien-1-yl)methyl]-2-ethenylaniline.
What is the SMILES notation for N-[(4-chlorocyclohepta-1,3,5-trien-1-yl)methyl]-2-ethenylaniline?
The canonical SMILES for N-[(4-chlorocyclohepta-1,3,5-trien-1-yl)methyl]-2-ethenylaniline is C=Cc1ccccc1NCC1=CC=C(Cl)C=CC1.
What is the InChIKey of N-[(4-chlorocyclohepta-1,3,5-trien-1-yl)methyl]-2-ethenylaniline?
The InChIKey is JXPJEHFKVVZMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN/c1-2-14-7-3-4-9-16(14)18-12-13-6-5-8-15(17)11-10-13/h2-5,7-11,18H,1,6,12H2.
What are the key properties of N-[(4-chlorocyclohepta-1,3,5-trien-1-yl)methyl]-2-ethenylaniline?
N-[(4-chlorocyclohepta-1,3,5-trien-1-yl)methyl]-2-ethenylaniline has a molecular weight of 257.76 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorocyclohepta-1,3,5-trien-1-yl)methyl]-2-ethenylaniline is sourced from PubChem (CID 142111784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).